2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde

C23H34O2 — CID 173405750

IUPAC2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILESCC=C1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CC=O)[C@@]4(C)CC(O)[C@@H]32)C1
InChIInChI=1S/C23H34O2/c1-4-15-9-11-22(2)17(13-15)5-7-18-19-8-6-16(10-12-24)23(19,3)14-20(25)21(18)22/h4-5,12,16,18-21,25H,6-11,13-14H2,1-3H3/t16-,18+,19+,20?,21-,22+,23-/m1/s1
InChIKeyLPDTXVMNWZJXFA-ACIYKYRJSA-N
MW342.52 g/mol
LogP5.07
Rot. Bonds2

About 2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde

2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde (PubChem CID 173405750) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde
PubChem CID173405750
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILESCC=C1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CC=O)[C@@]4(C)CC(O)[C@@H]32)C1
InChIInChI=1S/C23H34O2/c1-4-15-9-11-22(2)17(13-15)5-7-18-19-8-6-16(10-12-24)23(19,3)14-20(25)21(18)22/h4-5,12,16,18-21,25H,6-11,13-14H2,1-3H3/t16-,18+,19+,20?,21-,22+,23-/m1/s1
InChIKeyLPDTXVMNWZJXFA-ACIYKYRJSA-N
XLogP5.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
1-[(3R,8S,9R,10R,11R,13R,14R,17R)-3-chloro-11-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125034654
(8S,9S,10R,11S,13S,14S,17S)-3,11-dihydroxy-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 118602737
1-(3-fluoro-11-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 123973987
(3R,8S,9S,10R,11S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16,17-tetrol
CID 24967252
(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89088966
(17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-diol
CID 145439265
(3S,8R,9R,10R,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125035178
(17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 134424998
(3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 162853728
(8S,9S,10R,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129389425
(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
CID 90866358

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde?
The IUPAC name of 2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde (CID 173405750) is 2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde.
What is the SMILES notation for 2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde?
The canonical SMILES for 2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde is CC=C1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](CC=O)[C@@]4(C)CC(O)[C@@H]32)C1.
What is the InChIKey of 2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde?
The InChIKey is LPDTXVMNWZJXFA-ACIYKYRJSA-N. The full InChI is InChI=1S/C23H34O2/c1-4-15-9-11-22(2)17(13-15)5-7-18-19-8-6-16(10-12-24)23(19,3)14-20(25)21(18)22/h4-5,12,16,18-21,25H,6-11,13-14H2,1-3H3/t16-,18+,19+,20?,21-,22+,23-/m1/s1.
What are the key properties of 2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde?
2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde has a molecular weight of 342.52 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13R,14S,17R)-3-ethylidene-11-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetaldehyde is sourced from PubChem (CID 173405750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).