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

C31H56O — CID 59917557

IUPAC(14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC(CC[C@@H](C)C1CC[C@]2(C)C1CCC1C2CCC2C(C)(C)C(O)CCC12C)C(C)C
InChIInChI=1S/C31H56O/c1-9-22(20(2)3)11-10-21(4)23-16-18-30(7)24(23)12-13-26-25(30)14-15-27-29(5,6)28(32)17-19-31(26,27)8/h20-28,32H,9-19H2,1-8H3/t21-,22?,23?,24?,25?,26?,27?,28?,30-,31?/m1/s1
InChIKeyUEELBBNHNUXKRY-PEHHPVIXSA-N
MW444.79 g/mol
LogP8.74
Rot. Bonds6

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

(14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 59917557) has the molecular formula C31H56O and a molecular weight of 444.79 g/mol. Its IUPAC name is (14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID59917557
Molecular FormulaC31H56O
Molecular Weight444.79 g/mol
Exact Mass444.43
IUPAC Name(14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC(CC[C@@H](C)C1CC[C@]2(C)C1CCC1C2CCC2C(C)(C)C(O)CCC12C)C(C)C
InChIInChI=1S/C31H56O/c1-9-22(20(2)3)11-10-21(4)23-16-18-30(7)24(23)12-13-26-25(30)14-15-27-29(5,6)28(32)17-19-31(26,27)8/h20-28,32H,9-19H2,1-8H3/t21-,22?,23?,24?,25?,26?,27?,28?,30-,31?/m1/s1
InChIKeyUEELBBNHNUXKRY-PEHHPVIXSA-N
XLogP8.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 163018480
17-(5-ethyl-6-methylheptan-2-yl)-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163035864
(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10,14-trimethyl-1,2,3,4,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163035865
(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
(3S,4S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162940047
(3S,4S,5S,10R,13R,17R)-17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 42608415
(8S,10R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8,10-dimethyl-2,3,4,7,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163062174
(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
(4R,5S,8S,9S,10S,13R,14S,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163017941
17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 85292995
(3S,6S,8S,9S,10R,13R,14S,17R)-6-chloro-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-3-ol
CID 154374864
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163011724

Frequently Asked Questions

What is the IUPAC name of (14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 59917557) is (14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CCC(CC[C@@H](C)C1CC[C@]2(C)C1CCC1C2CCC2C(C)(C)C(O)CCC12C)C(C)C.
What is the InChIKey of (14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is UEELBBNHNUXKRY-PEHHPVIXSA-N. The full InChI is InChI=1S/C31H56O/c1-9-22(20(2)3)11-10-21(4)23-16-18-30(7)24(23)12-13-26-25(30)14-15-27-29(5,6)28(32)17-19-31(26,27)8/h20-28,32H,9-19H2,1-8H3/t21-,22?,23?,24?,25?,26?,27?,28?,30-,31?/m1/s1.
What are the key properties of (14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 444.79 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 59917557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).