(5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H52O2 — CID 169103287

IUPAC(5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CCC(C)(O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H52O2/c1-20(10-9-16-26(2,3)31)22-12-13-23-21-11-14-25-27(4,5)30(8,32)19-18-29(25,7)24(21)15-17-28(22,23)6/h20,22-23,25,31-32H,9-19H2,1-8H3/t20-,22-,23?,25+,28-,29-,30?/m1/s1
InChIKeyXPLJZCVGOQZXRQ-VTMFGUKISA-N
MW444.74 g/mol
LogP7.67
Rot. Bonds5

About (5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169103287) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID169103287
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CCC(C)(O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H52O2/c1-20(10-9-16-26(2,3)31)22-12-13-23-21-11-14-25-27(4,5)30(8,32)19-18-29(25,7)24(21)15-17-28(22,23)6/h20,22-23,25,31-32H,9-19H2,1-8H3/t20-,22-,23?,25+,28-,29-,30?/m1/s1
InChIKeyXPLJZCVGOQZXRQ-VTMFGUKISA-N
XLogP7.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
3,4,4,10,13,14-hexamethyl-17-(6-methylheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 163047664
17-(5-hydroxy-5-methylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 145388633
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
(3R,4R,5R,10S,13R,14S,17S)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162985836
(2S,8R)-8-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,2,3,4,5,6,7,8-octahydronaphthalen-2-ol
CID 118718905
3-[(E)-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-1,5-diol
CID 6438680
3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 74427964
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 57339293
(10S,13R,14R,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 54450192

Frequently Asked Questions

What is the IUPAC name of (5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169103287) is (5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CCC(C)(O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of (5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is XPLJZCVGOQZXRQ-VTMFGUKISA-N. The full InChI is InChI=1S/C30H52O2/c1-20(10-9-16-26(2,3)31)22-12-13-23-21-11-14-25-27(4,5)30(8,32)19-18-29(25,7)24(21)15-17-28(22,23)6/h20,22-23,25,31-32H,9-19H2,1-8H3/t20-,22-,23?,25+,28-,29-,30?/m1/s1.
What are the key properties of (5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 444.74 g/mol, XLogP of 7.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,4,4,10,13-pentamethyl-2,5,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 169103287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).