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

C30H52O2 — CID 126582641

IUPAC(5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H](CC[C@@H](C)[C@H]1CCC2[C@H]3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@@H]3CO)C(C)C
InChIInChI=1S/C30H52O2/c1-7-21(19(2)3)9-8-20(4)25-10-11-26-28-22(18-31)16-23-17-24(32)12-14-29(23,5)27(28)13-15-30(25,26)6/h19-23,25-28,31H,7-18H2,1-6H3/t20-,21-,22-,23-,25-,26?,27?,28+,29+,30-/m1/s1
InChIKeyUZOFZIVSYNIIOV-NKQCPPOXSA-N
MW444.74 g/mol
LogP7.53
Rot. Bonds7

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

(5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 126582641) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID126582641
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@H](CC[C@@H](C)[C@H]1CCC2[C@H]3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@@H]3CO)C(C)C
InChIInChI=1S/C30H52O2/c1-7-21(19(2)3)9-8-20(4)25-10-11-26-28-22(18-31)16-23-17-24(32)12-14-29(23,5)27(28)13-15-30(25,26)6/h19-23,25-28,31H,7-18H2,1-6H3/t20-,21-,22-,23-,25-,26?,27?,28+,29+,30-/m1/s1
InChIKeyUZOFZIVSYNIIOV-NKQCPPOXSA-N
XLogP7.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(5R,8R,10S,13R,17R)-17-[(5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145259158
(10S,13R)-7-hydroxy-17-(5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146158529
(5S,8R,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 125121407
(8R,9S,10S,13R,14S,17R)-7-hydroxy-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 69353423
(3R,5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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-diol
CID 126582633
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 24755529
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-6-methoxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 11102551
(4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 20848987
(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70908229
(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 67140425
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639

Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 126582641) is (5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@H]3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1C[C@@H]3CO)C(C)C.
What is the InChIKey of (5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is UZOFZIVSYNIIOV-NKQCPPOXSA-N. The full InChI is InChI=1S/C30H52O2/c1-7-21(19(2)3)9-8-20(4)25-10-11-26-28-22(18-31)16-23-17-24(32)12-14-29(23,5)27(28)13-15-30(25,26)6/h19-23,25-28,31H,7-18H2,1-6H3/t20-,21-,22-,23-,25-,26?,27?,28+,29+,30-/m1/s1.
What are the key properties of (5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 444.74 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-(hydroxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 126582641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).