1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone

C21H30O5 — CID 67201658

IUPAC1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2C3=CC=C4CCC(O)(O)C(O)(O)[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H30O5/c1-12(22)15-6-7-16-14-5-4-13-8-11-20(23,24)21(25,26)19(13,3)17(14)9-10-18(15,16)2/h4-5,15-17,23-26H,6-11H2,1-3H3/t15-,16+,17-,18-,19-/m1/s1
InChIKeyVNKUSBCIIPWRDC-RHQZKXFESA-N
MW362.47 g/mol
LogP2.05
Rot. Bonds1

About 1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 67201658) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID67201658
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2C3=CC=C4CCC(O)(O)C(O)(O)[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H30O5/c1-12(22)15-6-7-16-14-5-4-13-8-11-20(23,24)21(25,26)19(13,3)17(14)9-10-18(15,16)2/h4-5,15-17,23-26H,6-11H2,1-3H3/t15-,16+,17-,18-,19-/m1/s1
InChIKeyVNKUSBCIIPWRDC-RHQZKXFESA-N
XLogP2.05
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[(9S,10R,13S,14R,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69492343
[(1S,3R,9S,10R,13S,14R,17S)-17-acetyl-1-methoxycarbonyloxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 139715128
(3S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67202615
(2R,3S,5S,9S,10S,13R,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 177392492
1-[(1S,3aR,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 67493624
1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 59456514
(1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide
CID 15225999
(1S,2R,11S,12S,15S,16S)-15-acetyl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 53319594
[(9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2S)-6-hydroxy-3-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] acetate
CID 67934154
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
1-(1,1,3-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 68753674

Frequently Asked Questions

What is the IUPAC name of 1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 67201658) is 1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2C3=CC=C4CCC(O)(O)C(O)(O)[C@@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of 1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is VNKUSBCIIPWRDC-RHQZKXFESA-N. The full InChI is InChI=1S/C21H30O5/c1-12(22)15-6-7-16-14-5-4-13-8-11-20(23,24)21(25,26)19(13,3)17(14)9-10-18(15,16)2/h4-5,15-17,23-26H,6-11H2,1-3H3/t15-,16+,17-,18-,19-/m1/s1.
What are the key properties of 1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 362.47 g/mol, XLogP of 2.05, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9R,10S,13S,14R,17S)-1,1,2,2-tetrahydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 67201658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).