(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene

C17H28 — CID 145133460

IUPAC(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
SMILESC1CCC2C(C1)CC[C@H]1C3CCC[C@H]3CC[C@H]21
InChIInChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12?,13-,14?,15?,16+,17-/m0/s1
InChIKeyUACIBCPNAKBWHX-OJYZYKGNSA-N
MW232.41 g/mol
LogP5.03
Rot. Bonds

About (8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene

(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 145133460) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is (8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID145133460
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
SMILESC1CCC2C(C1)CC[C@H]1C3CCC[C@H]3CC[C@H]21
InChIInChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12?,13-,14?,15?,16+,17-/m0/s1
InChIKeyUACIBCPNAKBWHX-OJYZYKGNSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

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1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-ol
CID 141104109
(14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;propan-2-ol
CID 156740925
tetracyclo[9.7.0.03,8.012,16]octadecane
CID 140868120
5-cyclohexyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 59124996
2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalen-3-ol
CID 143022557
tricyclo[4.4.0.02,8]decane
CID 585864
(1S,2S,6R,7R)-tricyclo[5.4.0.02,6]undecane
CID 101375325
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;adamantane;bicyclo[2.2.1]heptane;cyclobutane;cyclododecane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane;2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;tricyclo[5.2.1.02,6]decane
CID 159041976
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 77359827
3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 20683773

Frequently Asked Questions

What is the IUPAC name of (8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene (CID 145133460) is (8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene is C1CCC2C(C1)CC[C@H]1C3CCC[C@H]3CC[C@H]21.
What is the InChIKey of (8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is UACIBCPNAKBWHX-OJYZYKGNSA-N. The full InChI is InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12?,13-,14?,15?,16+,17-/m0/s1.
What are the key properties of (8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene?
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 232.41 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 145133460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).