(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

C27H44O8 — CID 170325735

IUPAC(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC(O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20?,23+,24+,25?,26+,27+/m0/s1
InChIKeyGMFLGNRCCFYOKL-FLYKBLKTSA-N
MW496.64 g/mol
LogP0.97
Rot. Bonds5

About (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 170325735) has the molecular formula C27H44O8 and a molecular weight of 496.64 g/mol. Its IUPAC name is (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID170325735
Molecular FormulaC27H44O8
Molecular Weight496.64 g/mol
Exact Mass496.30
IUPAC Name(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC(O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20?,23+,24+,25?,26+,27+/m0/s1
InChIKeyGMFLGNRCCFYOKL-FLYKBLKTSA-N
XLogP0.97
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 50.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 170325735) is (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is CC(C)(O)CCC(O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is GMFLGNRCCFYOKL-FLYKBLKTSA-N. The full InChI is InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20?,23+,24+,25?,26+,27+/m0/s1.
What are the key properties of (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 496.64 g/mol, XLogP of 0.97, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 170325735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).