[(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid

C21H33O4P — CID 18640508

IUPAC[(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid
SMILESCOP(=O)(O)C1=C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H33O4P/c1-20-10-8-16(26(23,24)25-3)12-14(20)4-6-17-18-7-5-15(13-22)21(18,2)11-9-19(17)20/h12-15,17-19H,4-11H2,1-3H3,(H,23,24)/t14-,15+,17-,18-,19-,20-,21+/m0/s1
InChIKeyGEBDMELJTPXJNI-QELYCPIFSA-N
MW380.47 g/mol
LogP5.17
Rot. Bonds3

About [(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid

[(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid (PubChem CID 18640508) has the molecular formula C21H33O4P and a molecular weight of 380.47 g/mol. Its IUPAC name is [(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid.

Molecular Properties

Compound Name[(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid
PubChem CID18640508
Molecular FormulaC21H33O4P
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name[(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid
SMILESCOP(=O)(O)C1=C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C21H33O4P/c1-20-10-8-16(26(23,24)25-3)12-14(20)4-6-17-18-7-5-15(13-22)21(18,2)11-9-19(17)20/h12-15,17-19H,4-11H2,1-3H3,(H,23,24)/t14-,15+,17-,18-,19-,20-,21+/m0/s1
InChIKeyGEBDMELJTPXJNI-QELYCPIFSA-N
XLogP5.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
CID 67830229
[(5S,8S,9S,10R,13S,14S,17R)-17-(3-dimethylsilyloxy-4,4-dimethylpentan-2-yl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
CID 173352730
methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 88514823
(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 54418754
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 129383555
3-methanimidoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 123685794
methyl (8R,9R,10R,13S,14S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 57050466
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbaldehyde
CID 22860440
(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 156859439
(3S,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 174380225
(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57082459
(5S,8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 70291044

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid?
The IUPAC name of [(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid (CID 18640508) is [(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid.
What is the SMILES notation for [(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid?
The canonical SMILES for [(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid is COP(=O)(O)C1=C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C=O)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of [(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid?
The InChIKey is GEBDMELJTPXJNI-QELYCPIFSA-N. The full InChI is InChI=1S/C21H33O4P/c1-20-10-8-16(26(23,24)25-3)12-14(20)4-6-17-18-7-5-15(13-22)21(18,2)11-9-19(17)20/h12-15,17-19H,4-11H2,1-3H3,(H,23,24)/t14-,15+,17-,18-,19-,20-,21+/m0/s1.
What are the key properties of [(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid?
[(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid has a molecular weight of 380.47 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid is sourced from PubChem (CID 18640508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).