[(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate

C32H54O6 — CID 102269964

About [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate

[(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 102269964) has the molecular formula C32H54O6 and a molecular weight of 534.78 g/mol. Its IUPAC name is [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• PubChem CID: 102269964
• Molecular Formula: C32H54O6
• Molecular Weight: 534.78 g/mol
• Exact Mass: 534.39
• IUPAC Name: [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H]2[C@@H](C[C@@H](O)C3C[C@@H](O)C[C@H](O)[C@@]32C)[C@@H]2CC[C@H]([C@H](C)[C@H]3C[C@]3(C)[C@H](C)C(C)C)[C@@]12C
• InChI: InChI=1S/C32H54O6/c1-15(2)17(4)30(6)14-24(30)16(3)21-9-10-22-20-13-25(35)23-11-19(34)12-26(36)32(23,8)27(20)28(37)29(31(21,22)7)38-18(5)33/h15-17,19-29,34-37H,9-14H2,1-8H3/t16-,17+,19+,20-,21+,22-,23?,24+,25+,26-,27+,28-,29+,30+,31+,32+/m0/s1
• InChIKey: PCEYWAQBZRRUBW-LGXLNPKLSA-N
• XLogP: 4.41
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.78
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The IUPAC name of [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (CID 102269964) is [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

What is the SMILES notation for [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The canonical SMILES for [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@H]2[C@@H](C[C@@H](O)C3C[C@@H](O)C[C@H](O)[C@@]32C)[C@@H]2CC[C@H]([C@H](C)[C@H]3C[C@]3(C)[C@H](C)C(C)C)[C@@]12C.

What is the InChIKey of [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The InChIKey is PCEYWAQBZRRUBW-LGXLNPKLSA-N. The full InChI is InChI=1S/C32H54O6/c1-15(2)17(4)30(6)14-24(30)16(3)21-9-10-22-20-13-25(35)23-11-19(34)12-26(36)32(23,8)27(20)28(37)29(31(21,22)7)38-18(5)33/h15-17,19-29,34-37H,9-14H2,1-8H3/t16-,17+,19+,20-,21+,22-,23?,24+,25+,26-,27+,28-,29+,30+,31+,32+/m0/s1.

What are the key properties of [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

[(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 534.78 g/mol, XLogP of 4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 102269964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).