15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate

C72H111NO7 — CID 158444736

About 15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate

15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate (PubChem CID 158444736) has the molecular formula C72H111NO7 and a molecular weight of 1102.68 g/mol. Its IUPAC name is 15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate.

Molecular Properties

• Compound Name: 15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate
• PubChem CID: 158444736
• Molecular Formula: C72H111NO7
• Molecular Weight: 1102.68 g/mol
• Exact Mass: 1101.84
• IUPAC Name: 15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate
• SMILES: CCCCCC(=O)CCCCCCC(O)CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.CCCCCCCCNC(=O)O[C@@H]1CC[C@]2(C)C(=CCC3C2CC[C@]2(C)C3CC[C@H]2[C@@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C36H63NO2.C36H48O5/c1-7-8-9-10-11-12-24-37-34(38)39-29-20-22-35(5)28(25-29)16-17-30-32-19-18-31(27(4)15-13-14-26(2)3)36(32,6)23-21-33(30)35;1-4-5-9-16-32(37)17-12-6-7-13-18-33(38)27-28-41-36(29-14-10-8-11-15-29,30-19-23-34(39-2)24-20-30)31-21-25-35(40-3)26-22-31/h16,26-27,29-33H,7-15,17-25H2,1-6H3,(H,37,38);8,10-11,14-15,19-26,33,38H,4-7,9,12-13,16-18,27-28H2,1-3H3/t27-,29+,30?,31-,32?,33?,35+,36-;/m0./s1
• InChIKey: HDGFWJGHRMOCRX-CQBAZIIGSA-N
• XLogP: 18.74
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.68
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate (CID 158444736) is 15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate.

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

The canonical SMILES for 15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate is CCCCCC(=O)CCCCCCC(O)CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.CCCCCCCCNC(=O)O[C@@H]1CC[C@]2(C)C(=CCC3C2CC[C@]2(C)C3CC[C@H]2[C@@H](C)CCCC(C)C)C1.

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

The InChIKey is HDGFWJGHRMOCRX-CQBAZIIGSA-N. The full InChI is InChI=1S/C36H63NO2.C36H48O5/c1-7-8-9-10-11-12-24-37-34(38)39-29-20-22-35(5)28(25-29)16-17-30-32-19-18-31(27(4)15-13-14-26(2)3)36(32,6)23-21-33(30)35;1-4-5-9-16-32(37)17-12-6-7-13-18-33(38)27-28-41-36(29-14-10-8-11-15-29,30-19-23-34(39-2)24-20-30)31-21-25-35(40-3)26-22-31/h16,26-27,29-33H,7-15,17-25H2,1-6H3,(H,37,38);8,10-11,14-15,19-26,33,38H,4-7,9,12-13,16-18,27-28H2,1-3H3/t27-,29+,30?,31-,32?,33?,35+,36-;/m0./s1.

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

15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate has a molecular weight of 1102.68 g/mol, XLogP of 18.74, 33 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate is sourced from PubChem (CID 158444736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).