(3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C19H29OP — CID 89162147

IUPAC(3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES[H]/P=C1\CC[C@H]2C3CC=C4C[C@@H](O)CCC4(C)[C@H]3CCC12C
InChIInChI=1S/C19H29OP/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20-21H,4-11H2,1-2H3/t13-,14?,15-,16-,18?,19?/m0/s1
InChIKeyRPCCLGWAQPVTTE-JCLGQITHSA-N
MW304.41 g/mol
LogP4.63
Rot. Bonds

About (3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 89162147) has the molecular formula C19H29OP and a molecular weight of 304.41 g/mol. Its IUPAC name is (3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID89162147
Molecular FormulaC19H29OP
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name(3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES[H]/P=C1\CC[C@H]2C3CC=C4C[C@@H](O)CCC4(C)[C@H]3CCC12C
InChIInChI=1S/C19H29OP/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20-21H,4-11H2,1-2H3/t13-,14?,15-,16-,18?,19?/m0/s1
InChIKeyRPCCLGWAQPVTTE-JCLGQITHSA-N
XLogP4.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3S,8S,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14731523
(3S,10R,13S)-10,13-dimethyl-17-methylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 59878759
(1E)-1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]ethanolate
CID 162496796
(3S,10R,13S,17E)-10,13-dimethyl-17-(methylhydrazinylidene)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 71289828
(3S,8R,10R,13S,17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 139332931
(17E)-17-(methoxymethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134877274
(17E)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 13085471
(3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 140688079
(2E)-2-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]acetaldehyde
CID 11906033

Frequently Asked Questions

What is the IUPAC name of (3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 89162147) is (3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is [H]/P=C1\CC[C@H]2C3CC=C4C[C@@H](O)CCC4(C)[C@H]3CCC12C.
What is the InChIKey of (3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is RPCCLGWAQPVTTE-JCLGQITHSA-N. The full InChI is InChI=1S/C19H29OP/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20-21H,4-11H2,1-2H3/t13-,14?,15-,16-,18?,19?/m0/s1.
What are the key properties of (3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 304.41 g/mol, XLogP of 4.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,14S)-10,13-dimethyl-17-phosphanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 89162147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).