(2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one

C30H46O6 — CID 10918141

IUPAC(2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C30H46O6/c1-17(2)8-9-25-29(7,36-26(3,4)35-25)24-11-13-30(34)19-14-21(31)20-15-22(32)23(33)16-27(20,5)18(19)10-12-28(24,30)6/h10,14,17,20,22-25,32-34H,8-9,11-13,15-16H2,1-7H3/t20-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1
InChIKeySAOBRQOPFYGWSJ-ILGNCVIMSA-N
MW502.69 g/mol
LogP4.46
Rot. Bonds4

About (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 10918141) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID10918141
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name(2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(C)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C30H46O6/c1-17(2)8-9-25-29(7,36-26(3,4)35-25)24-11-13-30(34)19-14-21(31)20-15-22(32)23(33)16-27(20,5)18(19)10-12-28(24,30)6/h10,14,17,20,22-25,32-34H,8-9,11-13,15-16H2,1-7H3/t20-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1
InChIKeySAOBRQOPFYGWSJ-ILGNCVIMSA-N
XLogP4.46
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one (CID 10918141) is (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is SAOBRQOPFYGWSJ-ILGNCVIMSA-N. The full InChI is InChI=1S/C30H46O6/c1-17(2)8-9-25-29(7,36-26(3,4)35-25)24-11-13-30(34)19-14-21(31)20-15-22(32)23(33)16-27(20,5)18(19)10-12-28(24,30)6/h10,14,17,20,22-25,32-34H,8-9,11-13,15-16H2,1-7H3/t20-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1.
What are the key properties of (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 502.69 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(4R,5R)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 10918141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).