17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H50O2 — CID 163135460

IUPAC17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C(C)CCCC(C)(O)C1CCC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C
InChIInChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)24-14-19-28(6)22-11-12-23-26(3,4)25(31)15-17-27(23,5)21(22)13-18-29(24,28)7/h13,22-25,31-32H,1,9-12,14-19H2,2-8H3
InChIKeyHTOSATNASZOIBL-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.45
Rot. Bonds5

About 17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163135460) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID163135460
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C(C)CCCC(C)(O)C1CCC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C
InChIInChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)24-14-19-28(6)22-11-12-23-26(3,4)25(31)15-17-27(23,5)21(22)13-18-29(24,28)7/h13,22-25,31-32H,1,9-12,14-19H2,2-8H3
InChIKeyHTOSATNASZOIBL-UHFFFAOYSA-N
XLogP7.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,6R)-6-[(3R,5R,8S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 100927686
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157009909
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162946202
[2-hydroxy-2-[(3S,5R,8S,10S,13S,14S,17S)-3-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-yl] acetate
CID 101281503
(3R,3aR,5aR,5bS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162945646
3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162906198
[17-(5-hydroxy-5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75306405
(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 50990088
[1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate
CID 123958911
(2R,3R,5R,8S,10S,13R,14S,17R)-17-[(2S,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 139587534
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101383983
3-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methyl-6-propan-2-yloxan-3-yl)-1,3,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-one
CID 163041010

Frequently Asked Questions

What is the IUPAC name of 17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163135460) is 17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(C)CCCC(C)(O)C1CCC2(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C.
What is the InChIKey of 17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is HTOSATNASZOIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)24-14-19-28(6)22-11-12-23-26(3,4)25(31)15-17-27(23,5)21(22)13-18-29(24,28)7/h13,22-25,31-32H,1,9-12,14-19H2,2-8H3.
What are the key properties of 17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 442.73 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-hydroxy-6-methylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163135460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).