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

C100H173NaO10 — CID 162291500

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

sodium;(3S)-3-ethoxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;(3S)-3-ethoxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-propoxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methanolate (PubChem CID 162291500) has the molecular formula C100H173NaO10 and a molecular weight of 1558.46 g/mol. Its IUPAC name is sodium;(3S)-3-ethoxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;(3S)-3-ethoxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-propoxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methanolate.

Molecular Properties

• Compound Name: sodium;(3S)-3-ethoxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;(3S)-3-ethoxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-propoxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methanolate
• PubChem CID: 162291500
• Molecular Formula: C100H173NaO10
• Molecular Weight: 1558.46 g/mol
• Exact Mass: 1557.29
• IUPAC Name: sodium;(3S)-3-ethoxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;(3S)-3-ethoxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-propoxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methanolate
• SMILES: CCCO[C@H]1CCC2(C)C(CCC3(C)C2CC(OC(C)=O)C2C(C(C)(O)CCC=C(C)C)CCC23C)C1(C)C.CCO[C@H]1CCC2(C)C(CCC3(C)C2CC(O)C2C(/C(C)=C/CC=C(C)C)CCC23C)C1(C)C.CCO[C@H]1CCC2(C)C(CCC3(C)C2CC(O)C2C(C(C)(O)CCC=C(C)C)CCC23C)C1(C)C.C[O-].[Na+]
• InChI: InChI=1S/C35H60O4.C32H56O3.C32H54O2.CH3O.Na/c1-11-21-38-29-16-18-32(7)27(31(29,5)6)15-20-33(8)28(32)22-26(39-24(4)36)30-25(14-19-34(30,33)9)35(10,37)17-12-13-23(2)3;1-10-35-26-15-17-29(6)24(28(26,4)5)14-19-30(7)25(29)20-23(33)27-22(13-18-31(27,30)8)32(9,34)16-11-12-21(2)3;1-10-34-27-16-17-30(7)25(29(27,5)6)15-19-31(8)26(30)20-24(33)28-23(14-18-32(28,31)9)22(4)13-11-12-21(2)3;1-2;/h13,25-30,37H,11-12,14-22H2,1-10H3;12,22-27,33-34H,10-11,13-20H2,1-9H3;12-13,23-28,33H,10-11,14-20H2,1-9H3;1H3;/q;;;-1;+1/b;;22-13+;;/t25?,26?,27?,28?,29-,30?,32?,33?,34?,35?;22?,23?,24?,25?,26-,27?,29?,30?,31?,32?;23?,24?,25?,26?,27-,28?,30?,31?,32?;;/m000../s1
• InChIKey: QYNXOTPMJVWELS-NZJOTUJHSA-N
• XLogP: 20.38
• TPSA: 157.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1558.46
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium;(3S)-3-ethoxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;(3S)-3-ethoxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-propoxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methanolate (CID 162291500) is sodium;(3S)-3-ethoxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;(3S)-3-ethoxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-propoxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methanolate.

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

The canonical SMILES for sodium;(3S)-3-ethoxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;(3S)-3-ethoxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-propoxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methanolate is CCCO[C@H]1CCC2(C)C(CCC3(C)C2CC(OC(C)=O)C2C(C(C)(O)CCC=C(C)C)CCC23C)C1(C)C.CCO[C@H]1CCC2(C)C(CCC3(C)C2CC(O)C2C(/C(C)=C/CC=C(C)C)CCC23C)C1(C)C.CCO[C@H]1CCC2(C)C(CCC3(C)C2CC(O)C2C(C(C)(O)CCC=C(C)C)CCC23C)C1(C)C.C[O-].[Na+].

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

The InChIKey is QYNXOTPMJVWELS-NZJOTUJHSA-N. The full InChI is InChI=1S/C35H60O4.C32H56O3.C32H54O2.CH3O.Na/c1-11-21-38-29-16-18-32(7)27(31(29,5)6)15-20-33(8)28(32)22-26(39-24(4)36)30-25(14-19-34(30,33)9)35(10,37)17-12-13-23(2)3;1-10-35-26-15-17-29(6)24(28(26,4)5)14-19-30(7)25(29)20-23(33)27-22(13-18-31(27,30)8)32(9,34)16-11-12-21(2)3;1-10-34-27-16-17-30(7)25(29(27,5)6)15-19-31(8)26(30)20-24(33)28-23(14-18-32(28,31)9)22(4)13-11-12-21(2)3;1-2;/h13,25-30,37H,11-12,14-22H2,1-10H3;12,22-27,33-34H,10-11,13-20H2,1-9H3;12-13,23-28,33H,10-11,14-20H2,1-9H3;1H3;/q;;;-1;+1/b;;22-13+;;/t25?,26?,27?,28?,29-,30?,32?,33?,34?,35?;22?,23?,24?,25?,26-,27?,29?,30?,31?,32?;23?,24?,25?,26?,27-,28?,30?,31?,32?;;/m000../s1.

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

sodium;(3S)-3-ethoxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;(3S)-3-ethoxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-propoxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methanolate has a molecular weight of 1558.46 g/mol, XLogP of 20.38, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3S)-3-ethoxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;(3S)-3-ethoxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-ol;[(3S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-3-propoxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate;methanolate is sourced from PubChem (CID 162291500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).