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

C27H44O6 — CID 138503373

IUPAC(2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC(O)C(C)(O)[C@H]1CCC2C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H44O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h12,16-18,20-23,29-33H,6-11,13-14H2,1-5H3/t16?,17?,18-,20+,21-,22-,23?,25-,26+,27?/m0/s1
InChIKeyKBDUJCBPMFPAJU-YOMMJBJPSA-N
MW464.64 g/mol
LogP2.74
Rot. Bonds5

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

(2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 138503373) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is (2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
PubChem CID138503373
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name(2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)(O)CCC(O)C(C)(O)[C@H]1CCC2C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H44O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h12,16-18,20-23,29-33H,6-11,13-14H2,1-5H3/t16?,17?,18-,20+,21-,22-,23?,25-,26+,27?/m0/s1
InChIKeyKBDUJCBPMFPAJU-YOMMJBJPSA-N
XLogP2.74
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 118530170
(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 5316997
(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10457883
(2S,3S,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 51690439
(14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 70679502
(10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 139291981
(2S,3R,5R,9R,10R,13R,14R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162880587
(4S,8R)-17-[(2R)-2,6-dihydroxy-3-iodo-6-methylheptan-2-yl]-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
CID 89122098
(11R,14S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 44658796
2,3-dihydroxy-10,14-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 74379743
(3R,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162998800
(5R)-2,5,6-trihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanal
CID 90659325

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one (CID 138503373) is (2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is CC(C)(O)CCC(O)C(C)(O)[C@H]1CCC2C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is KBDUJCBPMFPAJU-YOMMJBJPSA-N. The full InChI is InChI=1S/C27H44O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h12,16-18,20-23,29-33H,6-11,13-14H2,1-5H3/t16?,17?,18-,20+,21-,22-,23?,25-,26+,27?/m0/s1.
What are the key properties of (2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one?
(2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 464.64 g/mol, XLogP of 2.74, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,10R,13S,17S)-2,3-dihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 138503373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).