1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone

C24H35N2O2P — CID 70962419

IUPAC1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=Cc5c(cnn5CP)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H35N2O2P/c1-14-9-17-18(5-7-23(4)19(17)6-8-24(23,28)15(2)27)22(3)11-16-12-25-26(13-29)21(16)10-20(14)22/h10,12,14,17-19,28H,5-9,11,13,29H2,1-4H3/t14-,17+,18-,19-,22+,23-,24-/m0/s1
InChIKeyYHGJYVSEDDNOTO-USTFCYDESA-N
MW414.53 g/mol
LogP4.46
Rot. Bonds2

About 1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone

1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone (PubChem CID 70962419) has the molecular formula C24H35N2O2P and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
PubChem CID70962419
Molecular FormulaC24H35N2O2P
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=Cc5c(cnn5CP)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H35N2O2P/c1-14-9-17-18(5-7-23(4)19(17)6-8-24(23,28)15(2)27)22(3)11-16-12-25-26(13-29)21(16)10-20(14)22/h10,12,14,17-19,28H,5-9,11,13,29H2,1-4H3/t14-,17+,18-,19-,22+,23-,24-/m0/s1
InChIKeyYHGJYVSEDDNOTO-USTFCYDESA-N
XLogP4.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone with MolForge

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Related Compounds

(17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174173958
acetic acid;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174483715
(1R,2R,9S,11S,12S,15R,16S)-15-acetyl-15-hydroxy-2,9,16-trimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-3(5),7-dien-6-one
CID 90831176
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70519298
(6S,10R,13S,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157422152
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124514824
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165360209
(6S,8R,9S,10R,13S,14S,17R)-17-[N-(dimethylamino)-C-methylcarbonimidoyl]-6,10,13-trimethyl-3-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 59809896
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S,14S,17S)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87416051
(6S,8R,9S,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91527512
(8S,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11871384
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11872534

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?
The IUPAC name of 1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone (CID 70962419) is 1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone is CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=Cc5c(cnn5CP)C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?
The InChIKey is YHGJYVSEDDNOTO-USTFCYDESA-N. The full InChI is InChI=1S/C24H35N2O2P/c1-14-9-17-18(5-7-23(4)19(17)6-8-24(23,28)15(2)27)22(3)11-16-12-25-26(13-29)21(16)10-20(14)22/h10,12,14,17-19,28H,5-9,11,13,29H2,1-4H3/t14-,17+,18-,19-,22+,23-,24-/m0/s1.
What are the key properties of 1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?
1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone has a molecular weight of 414.53 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,11S,13R,14S,17R,18S)-17-hydroxy-2,11,18-trimethyl-7-(phosphanylmethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone is sourced from PubChem (CID 70962419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).