(3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

C19H32O3 — CID 124921310

IUPAC(3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILESC[C@@]12CCC[C@@H]1[C@H]1C[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H32O3/c1-17-7-3-4-14(17)13-10-16(21)19(22)11-12(20)5-9-18(19,2)15(13)6-8-17/h12-16,20-22H,3-11H2,1-2H3/t12-,13+,14+,15+,16-,17-,18+,19-/m0/s1
InChIKeyIFRIPYPBJCUNAG-HMLCPWEMSA-N
MW308.46 g/mol
LogP2.87
Rot. Bonds

About (3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

(3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol (PubChem CID 124921310) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol.

Molecular Properties

Compound Name(3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
PubChem CID124921310
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILESC[C@@]12CCC[C@@H]1[C@H]1C[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H32O3/c1-17-7-3-4-14(17)13-10-16(21)19(22)11-12(20)5-9-18(19,2)15(13)6-8-17/h12-16,20-22H,3-11H2,1-2H3/t12-,13+,14+,15+,16-,17-,18+,19-/m0/s1
InChIKeyIFRIPYPBJCUNAG-HMLCPWEMSA-N
XLogP2.87
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol with MolForge

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Related Compounds

(8S,9S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 132586853
(3S,5R,6R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 141261163
(3S,5R,8S,9R,10R,13S,14S)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11877540
10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 75241302
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3S,5R,6S,10R,13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 178022322
(3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 171836078
(3S,5S,6S,10R,13R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 23428176
(5S,8R,10R,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90350243

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
The IUPAC name of (3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol (CID 124921310) is (3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol.
What is the SMILES notation for (3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
The canonical SMILES for (3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol is C[C@@]12CCC[C@@H]1[C@H]1C[C@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
The InChIKey is IFRIPYPBJCUNAG-HMLCPWEMSA-N. The full InChI is InChI=1S/C19H32O3/c1-17-7-3-4-14(17)13-10-16(21)19(22)11-12(20)5-9-18(19,2)15(13)6-8-17/h12-16,20-22H,3-11H2,1-2H3/t12-,13+,14+,15+,16-,17-,18+,19-/m0/s1.
What are the key properties of (3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol?
(3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol has a molecular weight of 308.46 g/mol, XLogP of 2.87, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol is sourced from PubChem (CID 124921310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).