13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C20H32 — CID 172540570

IUPAC13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC(C)C12CCCC1C1CC=C3CCCCC3C1CC2
InChIInChI=1S/C20H32/c1-14(2)20-12-5-8-19(20)18-10-9-15-6-3-4-7-16(15)17(18)11-13-20/h9,14,16-19H,3-8,10-13H2,1-2H3
InChIKeyJBGLZNCXDIZFJV-UHFFFAOYSA-N
MW272.48 g/mol
LogP5.98
Rot. Bonds1

About 13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 172540570) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID172540570
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCC(C)C12CCCC1C1CC=C3CCCCC3C1CC2
InChIInChI=1S/C20H32/c1-14(2)20-12-5-8-19(20)18-10-9-15-6-3-4-7-16(15)17(18)11-13-20/h9,14,16-19H,3-8,10-13H2,1-2H3
InChIKeyJBGLZNCXDIZFJV-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol
CID 69251055
(8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 149159696
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154701847
(8R,9R,10R,13R,14R,17S)-17-ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124936551
2,5-dimethyl-7-(13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-ol
CID 142333018
17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163249573
(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
CID 99955082
1-propan-2-yl-5-(6-propan-2-yl-2-bicyclo[4.1.0]heptanyl)bicyclo[4.1.0]heptane
CID 143295904
(4aS,4bR)-1,2,3,4,4a,4b,5,6,7,8-decahydrophenanthrene
CID 12714337
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(3aR,5bR,7aR,11aR,11bR,13aS,13bS)-5b,8,8,11a-tetramethyl-3a-propan-2-yl-1,2,3,4,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
CID 101251715
(3R,13S)-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53477056

Frequently Asked Questions

What is the IUPAC name of 13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of 13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 172540570) is 13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for 13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for 13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is CC(C)C12CCCC1C1CC=C3CCCCC3C1CC2.
What is the InChIKey of 13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is JBGLZNCXDIZFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32/c1-14(2)20-12-5-8-19(20)18-10-9-15-6-3-4-7-16(15)17(18)11-13-20/h9,14,16-19H,3-8,10-13H2,1-2H3.
What are the key properties of 13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 272.48 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-propan-2-yl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 172540570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).