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

C30H52O — CID 90473158

IUPAC(8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4C(C)(C)CCC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C30H52O/c1-20(2)11-9-12-21(3)22-15-18-29(7)23-13-14-25-27(4,5)16-10-17-28(25,6)24(23)19-26(31)30(22,29)8/h20-25H,9-19H2,1-8H3/t21-,22-,23-,24+,25?,28-,29+,30+/m1/s1
InChIKeyVSEMVPGMSMYDDS-AYSWJYAHSA-N
MW428.75 g/mol
LogP8.70
Rot. Bonds5

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

(8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (PubChem CID 90473158) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
PubChem CID90473158
Molecular FormulaC30H52O
Molecular Weight428.75 g/mol
Exact Mass428.40
IUPAC Name(8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4C(C)(C)CCC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C30H52O/c1-20(2)11-9-12-21(3)22-15-18-29(7)23-13-14-25-27(4,5)16-10-17-28(25,6)24(23)19-26(31)30(22,29)8/h20-25H,9-19H2,1-8H3/t21-,22-,23-,24+,25?,28-,29+,30+/m1/s1
InChIKeyVSEMVPGMSMYDDS-AYSWJYAHSA-N
XLogP8.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(5R,8S,9S,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 124901570
7a-methyl-1-(6-methylheptan-2-yl)-1,2,3,3a,4,5,6,7-octahydroindene-4-carbaldehyde
CID 174274223
(3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 123557991
(8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 10409463
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
(5R,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125031863
(1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
CID 131876103
(8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-6-methylidene-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 71371529
(9R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 173249101
[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837667
(8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57370943
(8R,9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
CID 67727442

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?
The IUPAC name of (8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (CID 90473158) is (8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.
What is the SMILES notation for (8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?
The canonical SMILES for (8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CCC4C(C)(C)CCC[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of (8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?
The InChIKey is VSEMVPGMSMYDDS-AYSWJYAHSA-N. The full InChI is InChI=1S/C30H52O/c1-20(2)11-9-12-21(3)22-15-18-29(7)23-13-14-25-27(4,5)16-10-17-28(25,6)24(23)19-26(31)30(22,29)8/h20-25H,9-19H2,1-8H3/t21-,22-,23-,24+,25?,28-,29+,30+/m1/s1.
What are the key properties of (8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?
(8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one has a molecular weight of 428.75 g/mol, XLogP of 8.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is sourced from PubChem (CID 90473158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).