(13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C46H70O8 — CID 160841742

About (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 160841742) has the molecular formula C46H70O8 and a molecular weight of 751.06 g/mol. Its IUPAC name is (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 160841742
• Molecular Formula: C46H70O8
• Molecular Weight: 751.06 g/mol
• Exact Mass: 750.51
• IUPAC Name: (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
• SMILES: COC1(OC)CCC2=C(CCC3C2CC[C@@]2(C)C3CC[C@@]2(O)/C=C\CO)C1.COC1(OC)CCC2=C(CCC3C2CC[C@@]2(C)C3CC[C@@]2(O)C#CCO)C1
• InChI: InChI=1S/C23H36O4.C23H34O4/c2*1-21-11-7-18-17-8-13-23(26-2,27-3)15-16(17)5-6-19(18)20(21)9-12-22(21,25)10-4-14-24/h4,10,18-20,24-25H,5-9,11-15H2,1-3H3;18-20,24-25H,5-9,11-15H2,1-3H3/b10-4-;/t2*18?,19?,20?,21-,22-/m00/s1
• InChIKey: SICYGSCKGDIJLZ-RGIGZKKRSA-N
• XLogP: 7.39
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.06
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 160841742) is (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is COC1(OC)CCC2=C(CCC3C2CC[C@@]2(C)C3CC[C@@]2(O)/C=C\CO)C1.COC1(OC)CCC2=C(CCC3C2CC[C@@]2(C)C3CC[C@@]2(O)C#CCO)C1.

What is the InChIKey of (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is SICYGSCKGDIJLZ-RGIGZKKRSA-N. The full InChI is InChI=1S/C23H36O4.C23H34O4/c2*1-21-11-7-18-17-8-13-23(26-2,27-3)15-16(17)5-6-19(18)20(21)9-12-22(21,25)10-4-14-24/h4,10,18-20,24-25H,5-9,11-15H2,1-3H3;18-20,24-25H,5-9,11-15H2,1-3H3/b10-4-;/t2*18?,19?,20?,21-,22-/m00/s1.

What are the key properties of (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

(13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 751.06 g/mol, XLogP of 7.39, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 160841742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).