(4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid

(4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid (PubChem CID 159242348) has the molecular formula C92H118N10O18 and a molecular weight of 1652.01 g/mol. Its IUPAC name is (4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid.

Molecular Properties

Compound Name	(4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid
PubChem CID	159242348
Molecular Formula	C92H118N10O18
Molecular Weight	1652.01 g/mol
Exact Mass	1650.86
IUPAC Name	(4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid
SMILES	CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2nnn(C)c2-c2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@@H](CCC(=O)O)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)CC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)cc1
InChI	InChI=1S/C92H118N10O18/c1-58(2)83(98-80(109)36-43-116-45-47-118-49-50-119-48-46-117-44-42-94-79(108)33-34-81(110)102-56-64-15-8-9-17-67(64)84-85(101(7)100-99-84)68-18-10-11-19-72(68)102)74(105)53-63(16-12-41-95-87(93)114)86(113)96-65-27-21-59(22-28-65)57-120-88(115)97-71(30-35-82(111)112)73(104)52-60-20-23-61-25-31-75-89(3,69(61)51-60)37-13-39-91(75,5)77(106)55-78(107)92(6)40-14-38-90(4)70-54-66(103)29-24-62(70)26-32-76(90)92/h8-11,15,17-24,27-29,51,54,58,63,71,75-76,83,103H,12-14,16,25-26,30-50,52-53,55-57H2,1-7H3,(H,94,108)(H,96,113)(H,97,115)(H,98,109)(H,111,112)(H3,93,95,114)/t63-,71+,75-,76-,83+,89-,90-,91+,92+/m1/s1
InChIKey	KUGGLEFLRCQFJU-OWCHXXIOSA-N
XLogP	11.38
TPSA	394.50 Å²
H-Bond Donors	8
H-Bond Acceptors	20
Rotatable Bonds	42
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1652.01
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid?

The IUPAC name of (4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid (CID 159242348) is (4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid.

What is the SMILES notation for (4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid?

The canonical SMILES for (4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2nnn(C)c2-c2ccccc21)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@@H](CCC(=O)O)C(=O)Cc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)CC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)cc1.

What is the InChIKey of (4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid?

The InChIKey is KUGGLEFLRCQFJU-OWCHXXIOSA-N. The full InChI is InChI=1S/C92H118N10O18/c1-58(2)83(98-80(109)36-43-116-45-47-118-49-50-119-48-46-117-44-42-94-79(108)33-34-81(110)102-56-64-15-8-9-17-67(64)84-85(101(7)100-99-84)68-18-10-11-19-72(68)102)74(105)53-63(16-12-41-95-87(93)114)86(113)96-65-27-21-59(22-28-65)57-120-88(115)97-71(30-35-82(111)112)73(104)52-60-20-23-61-25-31-75-89(3,69(61)51-60)37-13-39-91(75,5)77(106)55-78(107)92(6)40-14-38-90(4)70-54-66(103)29-24-62(70)26-32-76(90)92/h8-11,15,17-24,27-29,51,54,58,63,71,75-76,83,103H,12-14,16,25-26,30-50,52-53,55-57H2,1-7H3,(H,94,108)(H,96,113)(H,97,115)(H,98,109)(H,111,112)(H3,93,95,114)/t63-,71+,75-,76-,83+,89-,90-,91+,92+/m1/s1.

What are the key properties of (4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid?

Where does this data come from?

All data for (4S)-6-[(4bS,8S,8aR)-8-[3-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-oxopropanoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[[4-(5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-5-oxohexanoic acid is sourced from PubChem (CID 159242348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).