7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate

C31H50O4 — CID 67607980

About 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate

7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate (PubChem CID 67607980) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate.

Molecular Properties

• Compound Name: 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate
• PubChem CID: 67607980
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate
• SMILES: COCO[C@H]1CC[C@@]2(C)C(=CC=C3C2CC[C@]2(C)[C@@H](C(C)CCCCCCOC(C)=O)CC[C@@H]32)C1
• InChI: InChI=1S/C31H50O4/c1-22(10-8-6-7-9-19-34-23(2)32)27-13-14-28-26-12-11-24-20-25(35-21-33-5)15-17-30(24,3)29(26)16-18-31(27,28)4/h11-12,22,25,27-29H,6-10,13-21H2,1-5H3/t22?,25-,27+,28-,29?,30-,31+/m0/s1
• InChIKey: RETNYVBGOKOODM-WXYHBRBQSA-N
• XLogP: 7.62
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate?

The IUPAC name of 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate (CID 67607980) is 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate.

What is the SMILES notation for 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate?

The canonical SMILES for 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate is COCO[C@H]1CC[C@@]2(C)C(=CC=C3C2CC[C@]2(C)[C@@H](C(C)CCCCCCOC(C)=O)CC[C@@H]32)C1.

What is the InChIKey of 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate?

The InChIKey is RETNYVBGOKOODM-WXYHBRBQSA-N. The full InChI is InChI=1S/C31H50O4/c1-22(10-8-6-7-9-19-34-23(2)32)27-13-14-28-26-12-11-24-20-25(35-21-33-5)15-17-30(24,3)29(26)16-18-31(27,28)4/h11-12,22,25,27-29H,6-10,13-21H2,1-5H3/t22?,25-,27+,28-,29?,30-,31+/m0/s1.

What are the key properties of 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate?

7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate has a molecular weight of 486.74 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate is sourced from PubChem (CID 67607980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).