(3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C22H36O — CID 12071383

IUPAC(3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4C=CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H36O/c1-19(2)16-10-14-22(5)17(20(16,3)13-11-18(19)23)9-8-15-7-6-12-21(15,22)4/h6-7,15-18,23H,8-14H2,1-5H3/t15-,16-,17+,18-,20-,21+,22+/m0/s1
InChIKeyUFUNZTHIOJRTHF-DRAFNHJNSA-N
MW316.53 g/mol
LogP5.58
Rot. Bonds

About (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 12071383) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID12071383
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name(3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4C=CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H36O/c1-19(2)16-10-14-22(5)17(20(16,3)13-11-18(19)23)9-8-15-7-6-12-21(15,22)4/h6-7,15-18,23H,8-14H2,1-5H3/t15-,16-,17+,18-,20-,21+,22+/m0/s1
InChIKeyUFUNZTHIOJRTHF-DRAFNHJNSA-N
XLogP5.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 12071383) is (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4C=CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is UFUNZTHIOJRTHF-DRAFNHJNSA-N. The full InChI is InChI=1S/C22H36O/c1-19(2)16-10-14-22(5)17(20(16,3)13-11-18(19)23)9-8-15-7-6-12-21(15,22)4/h6-7,15-18,23H,8-14H2,1-5H3/t15-,16-,17+,18-,20-,21+,22+/m0/s1.
What are the key properties of (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 316.53 g/mol, XLogP of 5.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 12071383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).