(2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

C80H111F3N6O34P2 — CID 174193754

IUPAC(2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(F)c5)O[C@@]4(C(=O)COP(=O)(O)OP(=O)(O)OCCNC(=O)CCc4ccc(N5C(=O)C=CC5=O)cc4C(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C3C[C@H](O)[C@@]12F
InChIInChI=1S/C80H111F3N6O34P2/c1-78-18-16-57(90)46-62(78)63(82)48-61-59-47-67-79(60(59)49-65(91)80(61,78)83,122-77(121-67)54-6-5-7-55(81)44-54)66(92)52-120-125(106,107)123-124(104,105)119-25-20-84-68(93)12-9-53-8-10-56(89-72(97)13-14-73(89)98)45-58(53)75(101)87-51-71(96)86-50-70(95)85-19-24-111-29-33-114-35-37-116-39-41-118-43-42-117-40-38-115-36-34-113-31-27-109-22-4-2-3-21-108-26-30-112-32-28-110-23-17-69(94)88-64(76(102)103)11-15-74(99)100/h5-8,10,13-14,16,18,44-46,59-61,63-65,67,77,91H,2-4,9,11-12,15,17,19-43,47-52H2,1H3,(H,84,93)(H,85,95)(H,86,96)(H,87,101)(H,88,94)(H,99,100)(H,102,103)(H,104,105)(H,106,107)/t59-,60?,61+,63+,64+,65+,67-,77-,78+,79-,80+/m1/s1
InChIKeyCUQYEVMQLQMWAK-PSDKWXBBSA-N
MW1819.72 g/mol
LogP2.65
Rot. Bonds64

About (2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid

(2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (PubChem CID 174193754) has the molecular formula C80H111F3N6O34P2 and a molecular weight of 1819.72 g/mol. Its IUPAC name is (2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
PubChem CID174193754
Molecular FormulaC80H111F3N6O34P2
Molecular Weight1819.72 g/mol
Exact Mass1818.66
IUPAC Name(2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(F)c5)O[C@@]4(C(=O)COP(=O)(O)OP(=O)(O)OCCNC(=O)CCc4ccc(N5C(=O)C=CC5=O)cc4C(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C3C[C@H](O)[C@@]12F
InChIInChI=1S/C80H111F3N6O34P2/c1-78-18-16-57(90)46-62(78)63(82)48-61-59-47-67-79(60(59)49-65(91)80(61,78)83,122-77(121-67)54-6-5-7-55(81)44-54)66(92)52-120-125(106,107)123-124(104,105)119-25-20-84-68(93)12-9-53-8-10-56(89-72(97)13-14-73(89)98)45-58(53)75(101)87-51-71(96)86-50-70(95)85-19-24-111-29-33-114-35-37-116-39-41-118-43-42-117-40-38-115-36-34-113-31-27-109-22-4-2-3-21-108-26-30-112-32-28-110-23-17-69(94)88-64(76(102)103)11-15-74(99)100/h5-8,10,13-14,16,18,44-46,59-61,63-65,67,77,91H,2-4,9,11-12,15,17,19-43,47-52H2,1H3,(H,84,93)(H,85,95)(H,86,96)(H,87,101)(H,88,94)(H,99,100)(H,102,103)(H,104,105)(H,106,107)/t59-,60?,61+,63+,64+,65+,67-,77-,78+,79-,80+/m1/s1
InChIKeyCUQYEVMQLQMWAK-PSDKWXBBSA-N
XLogP2.65
TPSA534.13 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds64
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001819.72
LogP ≤ 52.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl-ethylcarbamoyl]oxymethyl]anilino]-3-oxopropyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
CID 170937390
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[5-[(3-aminophenyl)methyl]thiophen-2-yl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid
CID 171745102
4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid
CID 170937441
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetic acid
CID 174193758
[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-oxidophosphoryl] 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethyl phosphate
CID 171745028
[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
CID 170738664
N-[2-[2-[2-[2-[2-[2-[3-[3-[[4-[(2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 166804936
(2S)-2-amino-N-[(2S)-1-[[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]propanamide
CID 169185781
4-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]amino]-3-methylsulfanyl-4-oxobutanoic acid
CID 157121749
2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
CID 166809530
[2-[(1S,2R,4R,8S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-13-methyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] piperazine-1-carboxylate
CID 139308512
(4S)-4-[3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(2S)-1-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175868051

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid (CID 174193754) is (2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(F)c5)O[C@@]4(C(=O)COP(=O)(O)OP(=O)(O)OCCNC(=O)CCc4ccc(N5C(=O)C=CC5=O)cc4C(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCCCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C3C[C@H](O)[C@@]12F.
What is the InChIKey of (2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?
The InChIKey is CUQYEVMQLQMWAK-PSDKWXBBSA-N. The full InChI is InChI=1S/C80H111F3N6O34P2/c1-78-18-16-57(90)46-62(78)63(82)48-61-59-47-67-79(60(59)49-65(91)80(61,78)83,122-77(121-67)54-6-5-7-55(81)44-54)66(92)52-120-125(106,107)123-124(104,105)119-25-20-84-68(93)12-9-53-8-10-56(89-72(97)13-14-73(89)98)45-58(53)75(101)87-51-71(96)86-50-70(95)85-19-24-111-29-33-114-35-37-116-39-41-118-43-42-117-40-38-115-36-34-113-31-27-109-22-4-2-3-21-108-26-30-112-32-28-110-23-17-69(94)88-64(76(102)103)11-15-74(99)100/h5-8,10,13-14,16,18,44-46,59-61,63-65,67,77,91H,2-4,9,11-12,15,17,19-43,47-52H2,1H3,(H,84,93)(H,85,95)(H,86,96)(H,87,101)(H,88,94)(H,99,100)(H,102,103)(H,104,105)(H,106,107)/t59-,60?,61+,63+,64+,65+,67-,77-,78+,79-,80+/m1/s1.
What are the key properties of (2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid?
(2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid has a molecular weight of 1819.72 g/mol, XLogP of 2.65, 64 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[3-[2-[[[2-[(1S,2R,4R,6R,8S,11S,12R,13S,19S)-12,19-difluoro-6-(3-fluorophenyl)-11-hydroxy-13-methyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)benzoyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid is sourced from PubChem (CID 174193754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).