(5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C31H50O7 — CID 132587113

IUPAC(5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(CC1OC(C)(C)OC1(C)[C@H]1CCC2(O)C3=CC(=O)[C@@H]4CC(O)C(O)CC4(C)[C@H]3CCC12C)C(C)(C)O
InChIInChI=1S/C31H50O7/c1-17(26(2,3)35)13-25-30(8,38-27(4,5)37-25)24-10-12-31(36)19-14-21(32)20-15-22(33)23(34)16-28(20,6)18(19)9-11-29(24,31)7/h14,17-18,20,22-25,33-36H,9-13,15-16H2,1-8H3/t17?,18-,20-,22?,23?,24-,25?,28?,29?,30?,31?/m0/s1
InChIKeyPJIPVDOBTYKPCE-GTUNXRBXSA-N
MW534.73 g/mol
LogP3.90
Rot. Bonds4

About (5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 132587113) has the molecular formula C31H50O7 and a molecular weight of 534.73 g/mol. Its IUPAC name is (5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID132587113
Molecular FormulaC31H50O7
Molecular Weight534.73 g/mol
Exact Mass534.36
IUPAC Name(5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCC(CC1OC(C)(C)OC1(C)[C@H]1CCC2(O)C3=CC(=O)[C@@H]4CC(O)C(O)CC4(C)[C@H]3CCC12C)C(C)(C)O
InChIInChI=1S/C31H50O7/c1-17(26(2,3)35)13-25-30(8,38-27(4,5)37-25)24-10-12-31(36)19-14-21(32)20-15-22(33)23(34)16-28(20,6)18(19)9-11-29(24,31)7/h14,17-18,20,22-25,33-36H,9-13,15-16H2,1-8H3/t17?,18-,20-,22?,23?,24-,25?,28?,29?,30?,31?/m0/s1
InChIKeyPJIPVDOBTYKPCE-GTUNXRBXSA-N
XLogP3.90
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 132587113) is (5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(CC1OC(C)(C)OC1(C)[C@H]1CCC2(O)C3=CC(=O)[C@@H]4CC(O)C(O)CC4(C)[C@H]3CCC12C)C(C)(C)O.
What is the InChIKey of (5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is PJIPVDOBTYKPCE-GTUNXRBXSA-N. The full InChI is InChI=1S/C31H50O7/c1-17(26(2,3)35)13-25-30(8,38-27(4,5)37-25)24-10-12-31(36)19-14-21(32)20-15-22(33)23(34)16-28(20,6)18(19)9-11-29(24,31)7/h14,17-18,20,22-25,33-36H,9-13,15-16H2,1-8H3/t17?,18-,20-,22?,23?,24-,25?,28?,29?,30?,31?/m0/s1.
What are the key properties of (5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 534.73 g/mol, XLogP of 3.90, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R,17S)-2,3,14-trihydroxy-17-[5-(3-hydroxy-2,3-dimethylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 132587113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).