disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate

C66H108N2Na2O12 — CID 172927506

About disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate

disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate (PubChem CID 172927506) has the molecular formula C66H108N2Na2O12 and a molecular weight of 1167.57 g/mol. Its IUPAC name is disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate.

Molecular Properties

• Compound Name: disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate
• PubChem CID: 172927506
• Molecular Formula: C66H108N2Na2O12
• Molecular Weight: 1167.57 g/mol
• Exact Mass: 1166.77
• IUPAC Name: disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate
• SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N/O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=NOC(C)=O)[C@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12.CO.O=CO[O-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C34H53NO5.C30H49NO3.CH2O3.CH4O.2Na.H/c1-21(2)24-11-16-34(19-36)18-17-32(7)25(29(24)34)9-10-27-30(5)14-13-28(35-40-23(4)38)31(6,20-39-22(3)37)26(30)12-15-33(27,32)8;1-19(2)20-9-14-30(18-33)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(31-34)27(4,17-32)22(26)10-13-29(23,28)6;2-1-4-3;1-2;;;/h24-27,29,36H,1,9-20H2,2-8H3;20-23,25,32-34H,1,7-18H2,2-6H3;1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1/b;31-24-;;;;;/t24-,25+,26+,27+,29+,30-,31+,32+,33+,34+;20-,21+,22+,23+,25+,26-,27+,28+,29+,30+;;;;;/m00...../s1
• InChIKey: AENAWLOEOLXHMP-ODKRIEEOSA-M
• XLogP: 5.70
• TPSA: 227.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate?

The IUPAC name of disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate (CID 172927506) is disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate.

What is the SMILES notation for disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate?

The canonical SMILES for disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate is C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N/O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=NOC(C)=O)[C@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12.CO.O=CO[O-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate?

The InChIKey is AENAWLOEOLXHMP-ODKRIEEOSA-M. The full InChI is InChI=1S/C34H53NO5.C30H49NO3.CH2O3.CH4O.2Na.H/c1-21(2)24-11-16-34(19-36)18-17-32(7)25(29(24)34)9-10-27-30(5)14-13-28(35-40-23(4)38)31(6,20-39-22(3)37)26(30)12-15-33(27,32)8;1-19(2)20-9-14-30(18-33)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(31-34)27(4,17-32)22(26)10-13-29(23,28)6;2-1-4-3;1-2;;;/h24-27,29,36H,1,9-20H2,2-8H3;20-23,25,32-34H,1,7-18H2,2-6H3;1,3H;2H,1H3;;;/q;;;;2*+1;-1/p-1/b;31-24-;;;;;/t24-,25+,26+,27+,29+,30-,31+,32+,33+,34+;20-,21+,22+,23+,25+,26-,27+,28+,29+,30+;;;;;/m00...../s1.

What are the key properties of disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate?

disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate has a molecular weight of 1167.57 g/mol, XLogP of 5.70, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate;[(1R,3aS,5aR,5bR,7aR,8R,9Z,11aR,11bR,13aR,13bR)-9-hydroxyimino-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol;hydride;methanol;oxido formate is sourced from PubChem (CID 172927506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).