6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid — IUPAC name, SMILES, InChIKey & properties

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

About 6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid

6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid (PubChem CID 158131911) has the molecular formula C114H166N12O26S and a molecular weight of 2152.71 g/mol. Its IUPAC name is 6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid.

Molecular Properties

Compound Name	6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid
PubChem CID	158131911
Molecular Formula	C114H166N12O26S
Molecular Weight	2152.71 g/mol
Exact Mass	2151.18
IUPAC Name	6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid
SMILES	CNCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)CCCOCCOCCOCCOCCC(=O)C[C@H](CCCCNC(=O)COC1CCCCCc3c1nnn3CCOCCOCCOCCOCCC(=O)CCCS(=O)(=O)O)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1ccc3c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]1CC3)C(C)C)c1ccccc1-2
InChI	InChI=1S/C114H166N12O26S/c1-80(2)103(97(131)74-81(3)107(134)117-86-35-31-82-33-38-99-111(4,93(82)76-86)43-20-45-113(99,6)109(136)119-110(137)114(7)46-21-44-112(5)94-77-89(129)36-32-83(94)34-39-100(112)114)118-108(135)84(22-16-17-47-116-101(132)79-152-98-30-11-9-10-29-96-105(98)121-122-125(96)49-55-145-61-67-151-72-71-148-64-58-142-52-41-88(128)25-19-73-153(138,139)140)75-90(130)42-53-143-59-65-149-70-69-147-63-57-141-51-18-24-87(127)37-40-102(133)124-78-85-23-12-13-26-91(85)106-104(92-27-14-15-28-95(92)124)120-123-126(106)50-56-146-62-68-150-66-60-144-54-48-115-8/h12-15,23,26-28,31-32,35-36,76-77,80-81,84,98-100,103,115,129H,9-11,16-22,24-25,29-30,33-34,37-75,78-79H2,1-8H3,(H,116,132)(H,117,134)(H,118,135)(H,119,136,137)(H,138,139,140)/t81-,84+,98?,99-,100-,103+,111-,112-,113+,114+/m1/s1
InChIKey	GBXMCNIZWLDBNU-VYTHBPMOSA-N
XLogP	12.78
TPSA	480.87 Å²
H-Bond Donors	7
H-Bond Acceptors	32
Rotatable Bonds	70
Heavy Atoms	153
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.71
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The IUPAC name of 6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid (CID 158131911) is 6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid.

What is the SMILES notation for 6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The canonical SMILES for 6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid is CNCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)CCCOCCOCCOCCOCCC(=O)C[C@H](CCCCNC(=O)COC1CCCCCc3c1nnn3CCOCCOCCOCCOCCC(=O)CCCS(=O)(=O)O)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1ccc3c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]1CC3)C(C)C)c1ccccc1-2.

What is the InChIKey of 6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

The InChIKey is GBXMCNIZWLDBNU-VYTHBPMOSA-N. The full InChI is InChI=1S/C114H166N12O26S/c1-80(2)103(97(131)74-81(3)107(134)117-86-35-31-82-33-38-99-111(4,93(82)76-86)43-20-45-113(99,6)109(136)119-110(137)114(7)46-21-44-112(5)94-77-89(129)36-32-83(94)34-39-100(112)114)118-108(135)84(22-16-17-47-116-101(132)79-152-98-30-11-9-10-29-96-105(98)121-122-125(96)49-55-145-61-67-151-72-71-148-64-58-142-52-41-88(128)25-19-73-153(138,139)140)75-90(130)42-53-143-59-65-149-70-69-147-63-57-141-51-18-24-87(127)37-40-102(133)124-78-85-23-12-13-26-91(85)106-104(92-27-14-15-28-95(92)124)120-123-126(106)50-56-146-62-68-150-66-60-144-54-48-115-8/h12-15,23,26-28,31-32,35-36,76-77,80-81,84,98-100,103,115,129H,9-11,16-22,24-25,29-30,33-34,37-75,78-79H2,1-8H3,(H,116,132)(H,117,134)(H,118,135)(H,119,136,137)(H,138,139,140)/t81-,84+,98?,99-,100-,103+,111-,112-,113+,114+/m1/s1.

What are the key properties of 6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid?

Where does this data come from?

All data for 6-[2-[2-[2-[2-[4-[2-[[(5S)-5-[[(3S,6R)-7-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid is sourced from PubChem (CID 158131911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).