(13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde

C25H34O3 — CID 91318801

IUPAC(13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde
SMILESCCCCCC1=C2c3ccc(OC)cc3CCC2(C=O)[C@@H]2CCC(O)[C@@]2(C)C1
InChIInChI=1S/C25H34O3/c1-4-5-6-7-18-15-24(2)21(10-11-22(24)27)25(16-26)13-12-17-14-19(28-3)8-9-20(17)23(18)25/h8-9,14,16,21-22,27H,4-7,10-13,15H2,1-3H3/t21-,22?,24+,25?/m1/s1
InChIKeyNFJOKPOSGBOYLS-CNKBSYILSA-N
MW382.54 g/mol
LogP5.34
Rot. Bonds6

About (13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde

(13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde (PubChem CID 91318801) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde.

Molecular Properties

Compound Name(13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde
PubChem CID91318801
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde
SMILESCCCCCC1=C2c3ccc(OC)cc3CCC2(C=O)[C@@H]2CCC(O)[C@@]2(C)C1
InChIInChI=1S/C25H34O3/c1-4-5-6-7-18-15-24(2)21(10-11-22(24)27)25(16-26)13-12-17-14-19(28-3)8-9-20(17)23(18)25/h8-9,14,16,21-22,27H,4-7,10-13,15H2,1-3H3/t21-,22?,24+,25?/m1/s1
InChIKeyNFJOKPOSGBOYLS-CNKBSYILSA-N
XLogP5.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde with MolForge

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Related Compounds

(9S,13S,14S)-8-ethenyl-3-methoxy-13-methyl-11-pentyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 90689262
(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 23519610
9a-butyl-2-methoxy-5-methyl-7,8,9,10-tetrahydrobenzo[a]azulen-6-one
CID 12045776
(8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite
CID 142090136
2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one
CID 89098107
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
CID 95562562
(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22789968
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 101123775
prop-2-enyl 6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carboxylate
CID 101410049

Frequently Asked Questions

What is the IUPAC name of (13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde?
The IUPAC name of (13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde (CID 91318801) is (13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde.
What is the SMILES notation for (13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde?
The canonical SMILES for (13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde is CCCCCC1=C2c3ccc(OC)cc3CCC2(C=O)[C@@H]2CCC(O)[C@@]2(C)C1.
What is the InChIKey of (13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde?
The InChIKey is NFJOKPOSGBOYLS-CNKBSYILSA-N. The full InChI is InChI=1S/C25H34O3/c1-4-5-6-7-18-15-24(2)21(10-11-22(24)27)25(16-26)13-12-17-14-19(28-3)8-9-20(17)23(18)25/h8-9,14,16,21-22,27H,4-7,10-13,15H2,1-3H3/t21-,22?,24+,25?/m1/s1.
What are the key properties of (13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde?
(13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde has a molecular weight of 382.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14R)-17-hydroxy-3-methoxy-13-methyl-11-pentyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbaldehyde is sourced from PubChem (CID 91318801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).