[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

C55H79FN3O8P — CID 155523033

IUPAC[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
SMILESCCOP(=O)(OCC)C(Nc1ccc(CC(=O)NCCCCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1)c1ccc(F)cc1
InChIInChI=1S/C55H79FN3O8P/c1-11-65-68(64,66-12-2)48(38-17-19-39(56)20-18-38)59-40-21-15-37(16-22-40)33-46(62)57-31-13-14-32-58-49(63)52(7)28-27-51(6)29-30-54(9)41(42(51)35-52)34-43(61)47-53(8)25-24-45(67-36(3)60)50(4,5)44(53)23-26-55(47,54)10/h15-22,34,42,44-45,47-48,59H,11-14,23-33,35H2,1-10H3,(H,57,62)(H,58,63)/t42-,44-,45-,47+,48?,51+,52-,53-,54+,55+/m0/s1
InChIKeyCNOZBHRBLIHYBI-CLYCFIOUSA-N
MW960.22 g/mol
LogP11.67
Rot. Bonds17

About [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (PubChem CID 155523033) has the molecular formula C55H79FN3O8P and a molecular weight of 960.22 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
PubChem CID155523033
Molecular FormulaC55H79FN3O8P
Molecular Weight960.22 g/mol
Exact Mass959.56
IUPAC Name[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
SMILESCCOP(=O)(OCC)C(Nc1ccc(CC(=O)NCCCCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1)c1ccc(F)cc1
InChIInChI=1S/C55H79FN3O8P/c1-11-65-68(64,66-12-2)48(38-17-19-39(56)20-18-38)59-40-21-15-37(16-22-40)33-46(62)57-31-13-14-32-58-49(63)52(7)28-27-51(6)29-30-54(9)41(42(51)35-52)34-43(61)47-53(8)25-24-45(67-36(3)60)50(4,5)44(53)23-26-55(47,54)10/h15-22,34,42,44-45,47-48,59H,11-14,23-33,35H2,1-10H3,(H,57,62)(H,58,63)/t42-,44-,45-,47+,48?,51+,52-,53-,54+,55+/m0/s1
InChIKeyCNOZBHRBLIHYBI-CLYCFIOUSA-N
XLogP11.67
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.22
LogP ≤ 511.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-methoxyphenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
CID 155516560
methyl 3-[9-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]nonanoylamino]propanoate
CID 15427780
[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-(benzylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 129449318
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bS)-11-(benzylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 94855516
[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-(benzylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 94855514
potassium 2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]ethanesulfonate
CID 71677478
(2S,4aS,6aS,6bR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 45024399
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 40884570
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carbonochloridoyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
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[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
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[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(2-cyclopropyloxyethynylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
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[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-11-[[4-[hydroxy(oxido)amino]phenyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 163126908

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (CID 155523033) is [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is CCOP(=O)(OCC)C(Nc1ccc(CC(=O)NCCCCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
The InChIKey is CNOZBHRBLIHYBI-CLYCFIOUSA-N. The full InChI is InChI=1S/C55H79FN3O8P/c1-11-65-68(64,66-12-2)48(38-17-19-39(56)20-18-38)59-40-21-15-37(16-22-40)33-46(62)57-31-13-14-32-58-49(63)52(7)28-27-51(6)29-30-54(9)41(42(51)35-52)34-43(61)47-53(8)25-24-45(67-36(3)60)50(4,5)44(53)23-26-55(47,54)10/h15-22,34,42,44-45,47-48,59H,11-14,23-33,35H2,1-10H3,(H,57,62)(H,58,63)/t42-,44-,45-,47+,48?,51+,52-,53-,54+,55+/m0/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate has a molecular weight of 960.22 g/mol, XLogP of 11.67, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butylcarbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 155523033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).