(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

C18H28O — CID 91117420

IUPAC(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
SMILESO=C[C@@H]1CC[C@H]2C(CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]32)C1
InChIInChI=1S/C18H28O/c19-11-12-4-7-16-14(10-12)6-9-17-15-3-1-2-13(15)5-8-18(16)17/h11-18H,1-10H2/t12-,13+,14?,15-,16+,17+,18-/m1/s1
InChIKeyQVZYOPADJANUDF-ZRKDRPRTSA-N
MW260.42 g/mol
LogP4.45
Rot. Bonds1

About (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

(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 (PubChem CID 91117420) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91117420
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(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
SMILESO=C[C@@H]1CC[C@H]2C(CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]32)C1
InChIInChI=1S/C18H28O/c19-11-12-4-7-16-14(10-12)6-9-17-15-3-1-2-13(15)5-8-18(16)17/h11-18H,1-10H2/t12-,13+,14?,15-,16+,17+,18-/m1/s1
InChIKeyQVZYOPADJANUDF-ZRKDRPRTSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde
CID 91534359
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
CID 57112013
CID 57112013
3-(2,4-dimethylcyclohexyl)cyclohexane-1-carbaldehyde
CID 88851773
tetracyclo[9.7.0.03,8.012,16]octadecane
CID 140868120
(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
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
4-cycloheptylcyclohexane-1-carbaldehyde
CID 118360341
ethane;tricyclo[4.4.0.02,8]decane
CID 91556011
cyclohexane-1,3-dicarbaldehyde
CID 23496622
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C[C@@H]1CC[C@H]2C(CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]32)C1.
What is the InChIKey of (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?
The InChIKey is QVZYOPADJANUDF-ZRKDRPRTSA-N. The full InChI is InChI=1S/C18H28O/c19-11-12-4-7-16-14(10-12)6-9-17-15-3-1-2-13(15)5-8-18(16)17/h11-18H,1-10H2/t12-,13+,14?,15-,16+,17+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 260.42 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91117420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).