2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal

C22H34O3 — CID 88634399

IUPAC2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
SMILESCC(C=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H34O3/c1-13(12-23)16-4-5-17-20-18(7-9-22(16,17)3)21(2)8-6-15(24)10-14(21)11-19(20)25/h11-13,15-20,24-25H,4-10H2,1-3H3/t13?,15-,16+,17-,18-,19+,20-,21-,22+/m0/s1
InChIKeyPDZGONXRBWASCI-LSODEZINSA-N
MW346.51 g/mol
LogP3.73
Rot. Bonds2

About 2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal

2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal (PubChem CID 88634399) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal.

Molecular Properties

Compound Name2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
PubChem CID88634399
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
SMILESCC(C=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H34O3/c1-13(12-23)16-4-5-17-20-18(7-9-22(16,17)3)21(2)8-6-15(24)10-14(21)11-19(20)25/h11-13,15-20,24-25H,4-10H2,1-3H3/t13?,15-,16+,17-,18-,19+,20-,21-,22+/m0/s1
InChIKeyPDZGONXRBWASCI-LSODEZINSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal with MolForge

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Related Compounds

(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 163114168
(3S,7S,10R,13R)-10,13-dimethyl-17-[(E)-6-methyl-5-propan-2-ylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 10411113
(4S)-4-[(3S,7S,8R,9R,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163033057
17-(5-tert-butyl-6-methylhepta-3,6-dien-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 73105953
(3S,7R,10R,13R,17R)-17-[(3E)-5-tert-butyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 162905146
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 57313671
(3R,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 57324218
(3S,7S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 71748931
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 10837034
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol;hydrate
CID 141498232
6-(3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptanoic acid
CID 71338677

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
The IUPAC name of 2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal (CID 88634399) is 2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal.
What is the SMILES notation for 2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
The canonical SMILES for 2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal is CC(C=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
The InChIKey is PDZGONXRBWASCI-LSODEZINSA-N. The full InChI is InChI=1S/C22H34O3/c1-13(12-23)16-4-5-17-20-18(7-9-22(16,17)3)21(2)8-6-15(24)10-14(21)11-19(20)25/h11-13,15-20,24-25H,4-10H2,1-3H3/t13?,15-,16+,17-,18-,19+,20-,21-,22+/m0/s1.
What are the key properties of 2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal?
2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal has a molecular weight of 346.51 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7S,8S,9S,10R,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal is sourced from PubChem (CID 88634399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).