6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol

C31H56O5 — CID 71343476

About 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol

6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol (PubChem CID 71343476) has the molecular formula C31H56O5 and a molecular weight of 508.78 g/mol. Its IUPAC name is 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol.

Molecular Properties

• Compound Name: 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol
• PubChem CID: 71343476
• Molecular Formula: C31H56O5
• Molecular Weight: 508.78 g/mol
• Exact Mass: 508.41
• IUPAC Name: 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol
• SMILES: COCOC1CCC2(C)C(C1)C(OCOC)CC1C3CCC(C(C)CCC(O)C(C)C)C3(C)CCC12
• InChI: InChI=1S/C31H56O5/c1-20(2)28(32)11-8-21(3)24-9-10-25-23-17-29(36-19-34-7)27-16-22(35-18-33-6)12-14-31(27,5)26(23)13-15-30(24,25)4/h20-29,32H,8-19H2,1-7H3
• InChIKey: FCXNVSABTSPESJ-UHFFFAOYSA-N
• XLogP: 6.67
• 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	508.78
LogP ≤ 5	6.67
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 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol?

The IUPAC name of 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol (CID 71343476) is 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol.

What is the SMILES notation for 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol?

The canonical SMILES for 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol is COCOC1CCC2(C)C(C1)C(OCOC)CC1C3CCC(C(C)CCC(O)C(C)C)C3(C)CCC12.

What is the InChIKey of 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol?

The InChIKey is FCXNVSABTSPESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O5/c1-20(2)28(32)11-8-21(3)24-9-10-25-23-17-29(36-19-34-7)27-16-22(35-18-33-6)12-14-31(27,5)26(23)13-15-30(24,25)4/h20-29,32H,8-19H2,1-7H3.

What are the key properties of 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol?

6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol has a molecular weight of 508.78 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol is sourced from PubChem (CID 71343476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).