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

C22H38O3 — CID 71171969

IUPAC(3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESCC(C)[C@H]1CC[C@H]2C3C(O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C
InChIInChI=1S/C22H38O3/c1-12(2)15-5-6-16-20-17(11-19(25)22(15,16)4)21(3)8-7-14(23)9-13(21)10-18(20)24/h12-20,23-25H,5-11H2,1-4H3/t13?,14-,15-,16+,17+,18?,19?,20?,21+,22-/m1/s1
InChIKeyRVGLYZXDVPTHGO-DSQNWYTASA-N
MW350.54 g/mol
LogP3.60
Rot. Bonds1

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

(3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (PubChem CID 71171969) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.

Molecular Properties

Compound Name(3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
PubChem CID71171969
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESCC(C)[C@H]1CC[C@H]2C3C(O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C
InChIInChI=1S/C22H38O3/c1-12(2)15-5-6-16-20-17(11-19(25)22(15,16)4)21(3)8-7-14(23)9-13(21)10-18(20)24/h12-20,23-25H,5-11H2,1-4H3/t13?,14-,15-,16+,17+,18?,19?,20?,21+,22-/m1/s1
InChIKeyRVGLYZXDVPTHGO-DSQNWYTASA-N
XLogP3.60
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R,7R,9S,10S,12S,14S)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 143658966
(3R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 58225180
(2S)-2-[(3R,5S,7S,8R,9S,10S,12S,13S,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 101106310
(3R,5S,8R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 91068348
(3R,10S,12S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 158173224
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 170259735
(3R,5R,7R,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 45040214
methyl (2S)-2-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 124913902
(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-17-[(2R)-4-(dimethylamino)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 99571758
(3R)-3-[(3S,5R,7R,8S,9R,10S,12R,13S,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 125029746
3-[(3S,10R,12R,13S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 158907727
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 139

Frequently Asked Questions

What is the IUPAC name of (3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The IUPAC name of (3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (CID 71171969) is (3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.
What is the SMILES notation for (3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The canonical SMILES for (3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is CC(C)[C@H]1CC[C@H]2C3C(O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC(O)[C@]12C.
What is the InChIKey of (3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The InChIKey is RVGLYZXDVPTHGO-DSQNWYTASA-N. The full InChI is InChI=1S/C22H38O3/c1-12(2)15-5-6-16-20-17(11-19(25)22(15,16)4)21(3)8-7-14(23)9-13(21)10-18(20)24/h12-20,23-25H,5-11H2,1-4H3/t13?,14-,15-,16+,17+,18?,19?,20?,21+,22-/m1/s1.
What are the key properties of (3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
(3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol has a molecular weight of 350.54 g/mol, XLogP of 3.60, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-propan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is sourced from PubChem (CID 71171969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).