sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate

C67H121NaO6 — CID 159730054

About sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate

sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate (PubChem CID 159730054) has the molecular formula C67H121NaO6 and a molecular weight of 1045.69 g/mol. Its IUPAC name is sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate.

Molecular Properties

• Compound Name: sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate
• PubChem CID: 159730054
• Molecular Formula: C67H121NaO6
• Molecular Weight: 1045.69 g/mol
• Exact Mass: 1044.91
• IUPAC Name: sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate
• SMILES: C.C.CC(=O)O[C@@H]1CC2[C@@]3(C)CC[C@H](C)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CCC([C@@](C)(O)CCC=C(C)C)C12.CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](C)C(C)(C)C3CC[C@]12C.C[O-].[Na+]
• InChI: InChI=1S/C33H56O3.C31H54O2.CH3O.2CH4.Na/c1-21(2)12-11-16-33(10,35)24-14-18-32(9)28(24)25(36-23(4)34)20-27-30(7)17-13-22(3)29(5,6)26(30)15-19-31(27,32)8;1-20(2)11-10-15-31(9,33)22-13-17-30(8)26(22)23(32)19-25-28(6)16-12-21(3)27(4,5)24(28)14-18-29(25,30)7;1-2;;;/h12,22,24-28,35H,11,13-20H2,1-10H3;11,21-26,32-33H,10,12-19H2,1-9H3;1H3;2*1H4;/q;;-1;;;+1/t22-,24?,25+,26?,27?,28?,30-,31+,32+,33-;21-,22?,23+,24?,25?,26?,28-,29+,30+,31-;;;;/m00..../s1
• InChIKey: NBCXXMNLXVMBQK-RCEWEBAHSA-N
• XLogP: 13.38
• TPSA: 110.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.69
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate?

The IUPAC name of sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate (CID 159730054) is sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate.

What is the SMILES notation for sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate?

The canonical SMILES for sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate is C.C.CC(=O)O[C@@H]1CC2[C@@]3(C)CC[C@H](C)C(C)(C)C3CC[C@@]2(C)[C@]2(C)CCC([C@@](C)(O)CCC=C(C)C)C12.CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](C)C(C)(C)C3CC[C@]12C.C[O-].[Na+].

What is the InChIKey of sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate?

The InChIKey is NBCXXMNLXVMBQK-RCEWEBAHSA-N. The full InChI is InChI=1S/C33H56O3.C31H54O2.CH3O.2CH4.Na/c1-21(2)12-11-16-33(10,35)24-14-18-32(9)28(24)25(36-23(4)34)20-27-30(7)17-13-22(3)29(5,6)26(30)15-19-31(27,32)8;1-20(2)11-10-15-31(9,33)22-13-17-30(8)26(22)23(32)19-25-28(6)16-12-21(3)27(4,5)24(28)14-18-29(25,30)7;1-2;;;/h12,22,24-28,35H,11,13-20H2,1-10H3;11,21-26,32-33H,10,12-19H2,1-9H3;1H3;2*1H4;/q;;-1;;;+1/t22-,24?,25+,26?,27?,28?,30-,31+,32+,33-;21-,22?,23+,24?,25?,26?,28-,29+,30+,31-;;;;/m00..../s1.

What are the key properties of sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate?

sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate has a molecular weight of 1045.69 g/mol, XLogP of 13.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S,8R,10S,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methane;methanolate is sourced from PubChem (CID 159730054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).