(1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene

C49H58O4 — CID 58651687

About (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene

(1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 58651687) has the molecular formula C49H58O4 and a molecular weight of 711.00 g/mol. Its IUPAC name is (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
• PubChem CID: 58651687
• Molecular Formula: C49H58O4
• Molecular Weight: 711.00 g/mol
• Exact Mass: 710.43
• IUPAC Name: (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
• SMILES: C/C=C1/CCC2C3C(OCc4ccccc4)[C@H](OCc4ccccc4)C4C[C@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C49H58O4/c1-4-39-25-26-41-45-42(27-28-48(39,41)2)49(3)43(46(52-33-37-21-13-7-14-22-37)47(45)53-34-38-23-15-8-16-24-38)29-40(50-31-35-17-9-5-10-18-35)30-44(49)51-32-36-19-11-6-12-20-36/h4-24,40-47H,25-34H2,1-3H3/b39-4-/t40-,41?,42?,43?,44-,45?,46+,47?,48+,49+/m0/s1
• InChIKey: KETAQPYKACFQBC-IRJAXCOVSA-N
• XLogP: 11.15
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.00
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?

The IUPAC name of (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene (CID 58651687) is (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene is C/C=C1/CCC2C3C(OCc4ccccc4)[C@H](OCc4ccccc4)C4C[C@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)C3CC[C@]12C.

What is the InChIKey of (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?

The InChIKey is KETAQPYKACFQBC-IRJAXCOVSA-N. The full InChI is InChI=1S/C49H58O4/c1-4-39-25-26-41-45-42(27-28-48(39,41)2)49(3)43(46(52-33-37-21-13-7-14-22-37)47(45)53-34-38-23-15-8-16-24-38)29-40(50-31-35-17-9-5-10-18-35)30-44(49)51-32-36-19-11-6-12-20-36/h4-24,40-47H,25-34H2,1-3H3/b39-4-/t40-,41?,42?,43?,44-,45?,46+,47?,48+,49+/m0/s1.

What are the key properties of (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?

(1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 711.00 g/mol, XLogP of 11.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6R,7R,10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,3,6,7-tetrakis(phenylmethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 58651687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).