(8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

C38H60N3O3P — CID 70480656

IUPAC(8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCCN(CC)P(=O)(C(=CC[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)c1ccccc1)N(CC)CC
InChIInChI=1S/C38H60N3O3P/c1-9-40(10-2)45(43,41(11-3)12-4)35(39(7)30-16-14-13-15-17-30)23-27-38(42)26-22-34-32-19-18-29-28-31(44-8)20-24-36(29,5)33(32)21-25-37(34,38)6/h13-18,23,28,32-34,42H,9-12,19-22,24-27H2,1-8H3/t32-,33+,34+,36+,37+,38-/m1/s1
InChIKeyHYZCSOAHUMQYNJ-LUICOTJBSA-N
MW637.89 g/mol
LogP9.07
Rot. Bonds12

About (8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70480656) has the molecular formula C38H60N3O3P and a molecular weight of 637.89 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID70480656
Molecular FormulaC38H60N3O3P
Molecular Weight637.89 g/mol
Exact Mass637.44
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCCN(CC)P(=O)(C(=CC[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)c1ccccc1)N(CC)CC
InChIInChI=1S/C38H60N3O3P/c1-9-40(10-2)45(43,41(11-3)12-4)35(39(7)30-16-14-13-15-17-30)23-27-38(42)26-22-34-32-19-18-29-28-31(44-8)20-24-36(29,5)33(32)21-25-37(34,38)6/h13-18,23,28,32-34,42H,9-12,19-22,24-27H2,1-8H3/t32-,33+,34+,36+,37+,38-/m1/s1
InChIKeyHYZCSOAHUMQYNJ-LUICOTJBSA-N
XLogP9.07
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.89
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125034270
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 18604953
(8R,9S,10R,13S,14S)-17-ethynyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
CID 57145288
(8S,9S,10R,11S,13S,14S,17S)-11-fluoro-3-methoxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 67781204
(1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol
CID 91232531
(10R,13S)-3-methoxy-10,13-dimethyl-15-(2-sulfanylpropan-2-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 87498601
(8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 73212112
(8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 14697610
(10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54000996
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl acetate
CID 54123719
(8R,9S,10R,13S,14S,17R)-3-ethoxy-10,13-dimethyl-3'-methylidenespiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
CID 67673841

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (CID 70480656) is (8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is CCN(CC)P(=O)(C(=CC[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)c1ccccc1)N(CC)CC.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is HYZCSOAHUMQYNJ-LUICOTJBSA-N. The full InChI is InChI=1S/C38H60N3O3P/c1-9-40(10-2)45(43,41(11-3)12-4)35(39(7)30-16-14-13-15-17-30)23-27-38(42)26-22-34-32-19-18-29-28-31(44-8)20-24-36(29,5)33(32)21-25-37(34,38)6/h13-18,23,28,32-34,42H,9-12,19-22,24-27H2,1-8H3/t32-,33+,34+,36+,37+,38-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 637.89 g/mol, XLogP of 9.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-[3-[bis(diethylamino)phosphoryl]-3-(N-methylanilino)prop-2-enyl]-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70480656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).