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

C18H30O2 — CID 56979425

IUPAC[(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol
SMILESOC(O)C1CC[C@H]2C(CC[C@H]3[C@H]4CCC[C@@H]4CC[C@@H]32)C1
InChIInChI=1S/C18H30O2/c19-18(20)13-6-7-15-12(10-13)5-9-16-14-3-1-2-11(14)4-8-17(15)16/h11-20H,1-10H2/t11-,12?,13?,14+,15+,16+,17-/m1/s1
InChIKeyVTWPZCXFMUVVJZ-NLEPXCTCSA-N
MW278.44 g/mol
LogP3.57
Rot. Bonds1

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

[(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol (PubChem CID 56979425) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol.

Molecular Properties

Compound Name[(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol
PubChem CID56979425
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name[(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol
SMILESOC(O)C1CC[C@H]2C(CC[C@H]3[C@H]4CCC[C@@H]4CC[C@@H]32)C1
InChIInChI=1S/C18H30O2/c19-18(20)13-6-7-15-12(10-13)5-9-16-14-3-1-2-11(14)4-8-17(15)16/h11-20H,1-10H2/t11-,12?,13?,14+,15+,16+,17-/m1/s1
InChIKeyVTWPZCXFMUVVJZ-NLEPXCTCSA-N
XLogP3.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(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
(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57368410
tricyclo[4.4.0.02,8]decane
CID 585864
(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
tetracyclo[9.7.0.03,8.012,16]octadecane
CID 140868120
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
ethane;tricyclo[4.4.0.02,8]decane
CID 91556011
ethane;3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 143732334
(7S)-tricyclo[5.2.1.02,6]decane
CID 154529079
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-1-ol
CID 141104109
(3R,8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 91117420

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol?
The IUPAC name of [(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol (CID 56979425) is [(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol.
What is the SMILES notation for [(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol?
The canonical SMILES for [(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol is OC(O)C1CC[C@H]2C(CC[C@H]3[C@H]4CCC[C@@H]4CC[C@@H]32)C1.
What is the InChIKey of [(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol?
The InChIKey is VTWPZCXFMUVVJZ-NLEPXCTCSA-N. The full InChI is InChI=1S/C18H30O2/c19-18(20)13-6-7-15-12(10-13)5-9-16-14-3-1-2-11(14)4-8-17(15)16/h11-20H,1-10H2/t11-,12?,13?,14+,15+,16+,17-/m1/s1.
What are the key properties of [(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol?
[(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol has a molecular weight of 278.44 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol is sourced from PubChem (CID 56979425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).