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

C23H36O3 — CID 154369663

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

[(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 154369663) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 154369663
• Molecular Formula: C23H36O3
• Molecular Weight: 360.54 g/mol
• Exact Mass: 360.27
• IUPAC Name: [(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: COC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H36O3/c1-15(24)26-18-9-11-22(2)16(13-18)5-7-19-20-8-6-17(14-25-4)23(20,3)12-10-21(19)22/h5,17-21H,6-14H2,1-4H3/t17-,18-,19-,20-,21-,22-,23+/m0/s1
• InChIKey: NBMXDJWYABQSLY-HXWZHSPTSA-N
• XLogP: 5.14
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 154369663) is [(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is COC[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is NBMXDJWYABQSLY-HXWZHSPTSA-N. The full InChI is InChI=1S/C23H36O3/c1-15(24)26-18-9-11-22(2)16(13-18)5-7-19-20-8-6-17(14-25-4)23(20,3)12-10-21(19)22/h5,17-21H,6-14H2,1-4H3/t17-,18-,19-,20-,21-,22-,23+/m0/s1.

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

[(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 360.54 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 154369663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).