bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate

C67H103NO6 — CID 102331324

About bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate

bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate (PubChem CID 102331324) has the molecular formula C67H103NO6 and a molecular weight of 1018.56 g/mol. Its IUPAC name is bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate.

Molecular Properties

• Compound Name: bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
• PubChem CID: 102331324
• Molecular Formula: C67H103NO6
• Molecular Weight: 1018.56 g/mol
• Exact Mass: 1017.78
• IUPAC Name: bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[C@H](NC(=O)OCc5ccccc5)C(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]76)C5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C67H103NO6/c1-43(2)16-14-18-45(5)54-26-28-56-52-24-22-48-40-50(32-36-64(48,7)58(52)34-38-66(54,56)9)73-61(69)31-30-60(68-63(71)72-42-47-20-12-11-13-21-47)62(70)74-51-33-37-65(8)49(41-51)23-25-53-57-29-27-55(46(6)19-15-17-44(3)4)67(57,10)39-35-59(53)65/h11-13,20-23,43-46,50-60H,14-19,24-42H2,1-10H3,(H,68,71)/t45-,46-,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,64+,65+,66-,67-/m1/s1
• InChIKey: VDBDNWGEUOFDDQ-JVOFXQPVSA-N
• XLogP: 16.97
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.56
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?

The IUPAC name of bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate (CID 102331324) is bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate.

What is the SMILES notation for bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?

The canonical SMILES for bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[C@H](NC(=O)OCc5ccccc5)C(=O)O[C@H]5CC[C@@]6(C)C(=CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]76)C5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?

The InChIKey is VDBDNWGEUOFDDQ-JVOFXQPVSA-N. The full InChI is InChI=1S/C67H103NO6/c1-43(2)16-14-18-45(5)54-26-28-56-52-24-22-48-40-50(32-36-64(48,7)58(52)34-38-66(54,56)9)73-61(69)31-30-60(68-63(71)72-42-47-20-12-11-13-21-47)62(70)74-51-33-37-65(8)49(41-51)23-25-53-57-29-27-55(46(6)19-15-17-44(3)4)67(57,10)39-35-59(53)65/h11-13,20-23,43-46,50-60H,14-19,24-42H2,1-10H3,(H,68,71)/t45-,46-,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60+,64+,65+,66-,67-/m1/s1.

What are the key properties of bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate?

bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate has a molecular weight of 1018.56 g/mol, XLogP of 16.97, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 102331324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).