(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-ol

C31H52O5 — CID 139755658

About (2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-ol

(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-ol (PubChem CID 139755658) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is (2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-ol.

Molecular Properties

• Compound Name: (2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-ol
• PubChem CID: 139755658
• Molecular Formula: C31H52O5
• Molecular Weight: 504.75 g/mol
• Exact Mass: 504.38
• IUPAC Name: (2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-ol
• SMILES: COCO[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)C(O)CCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OCOC)C1
• InChI: InChI=1S/C31H52O5/c1-20(2)8-13-28(32)21(3)25-11-12-26-24-10-9-22-16-23(35-18-33-6)17-29(36-19-34-7)31(22,5)27(24)14-15-30(25,26)4/h9-10,20-21,23,25-29,32H,8,11-19H2,1-7H3/t21-,23+,25+,26-,27-,28?,29-,30+,31-/m0/s1
• InChIKey: TZAASZYSARTAEY-HXQQMHQSSA-N
• XLogP: 6.51
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.75
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-ol (CID 139755658) is (2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-ol.

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

The canonical SMILES for (2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-ol is COCO[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)C(O)CCC(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OCOC)C1.

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

The InChIKey is TZAASZYSARTAEY-HXQQMHQSSA-N. The full InChI is InChI=1S/C31H52O5/c1-20(2)8-13-28(32)21(3)25-11-12-26-24-10-9-22-16-23(35-18-33-6)17-29(36-19-34-7)31(22,5)27(24)14-15-30(25,26)4/h9-10,20-21,23,25-29,32H,8,11-19H2,1-7H3/t21-,23+,25+,26-,27-,28?,29-,30+,31-/m0/s1.

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

(2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-ol has a molecular weight of 504.75 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-ol is sourced from PubChem (CID 139755658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).