(3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C22H36O2 — CID 70838927

IUPAC(3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCC1CC2C(CC[C@]3(C)C(=O)C(C)C(C)C23)[C@@]2(C)CC[C@H](O)CC12
InChIInChI=1S/C22H36O2/c1-12-10-16-17(21(4)8-6-15(23)11-18(12)21)7-9-22(5)19(16)13(2)14(3)20(22)24/h12-19,23H,6-11H2,1-5H3/t12?,13?,14?,15-,16?,17?,18?,19?,21+,22-/m0/s1
InChIKeyYAAAMFZJIKHRJX-ZPEVOXCKSA-N
MW332.53 g/mol
LogP4.70
Rot. Bonds

About (3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 70838927) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID70838927
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCC1CC2C(CC[C@]3(C)C(=O)C(C)C(C)C23)[C@@]2(C)CC[C@H](O)CC12
InChIInChI=1S/C22H36O2/c1-12-10-16-17(21(4)8-6-15(23)11-18(12)21)7-9-22(5)19(16)13(2)14(3)20(22)24/h12-19,23H,6-11H2,1-5H3/t12?,13?,14?,15-,16?,17?,18?,19?,21+,22-/m0/s1
InChIKeyYAAAMFZJIKHRJX-ZPEVOXCKSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3R,5R,6R,8R,9S,10S,13S,14S,17S)-6,10,13,17-tetramethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 99572815
(3R,10S,13S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 53481634
(3S,5R,8R,9S,10S,13S,14S,16S)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 16659560
(3S,5S,8R,9S,10S,13S,14S,16S)-16-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 10358929
(3S,8R,9S,10S,13S,14S,16R)-16-fluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54320264
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472

Frequently Asked Questions

What is the IUPAC name of (3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 70838927) is (3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CC1CC2C(CC[C@]3(C)C(=O)C(C)C(C)C23)[C@@]2(C)CC[C@H](O)CC12.
What is the InChIKey of (3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is YAAAMFZJIKHRJX-ZPEVOXCKSA-N. The full InChI is InChI=1S/C22H36O2/c1-12-10-16-17(21(4)8-6-15(23)11-18(12)21)7-9-22(5)19(16)13(2)14(3)20(22)24/h12-19,23H,6-11H2,1-5H3/t12?,13?,14?,15-,16?,17?,18?,19?,21+,22-/m0/s1.
What are the key properties of (3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 332.53 g/mol, XLogP of 4.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13S)-3-hydroxy-6,10,13,15,16-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 70838927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).