(10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one

C32H48O5 — CID 134139973

IUPAC(10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCCO[C@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC=C4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C
InChIInChI=1S/C32H48O5/c1-9-36-27-19(18-23(37-27)26(34)29(4,5)35)20-12-16-32(8)22-10-11-24-28(2,3)25(33)14-15-30(24,6)21(22)13-17-31(20,32)7/h10-11,13,19-20,23,26-27,34-35H,9,12,14-18H2,1-8H3/t19-,20-,23+,26-,27-,30+,31-,32+/m0/s1
InChIKeyWRCFKQIYMZPBDN-AWADJOPHSA-N
MW512.73 g/mol
LogP5.90
Rot. Bonds5

About (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one

(10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 134139973) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID134139973
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name(10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
SMILESCCO[C@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC=C4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C
InChIInChI=1S/C32H48O5/c1-9-36-27-19(18-23(37-27)26(34)29(4,5)35)20-12-16-32(8)22-10-11-24-28(2,3)25(33)14-15-30(24,6)21(22)13-17-31(20,32)7/h10-11,13,19-20,23,26-27,34-35H,9,12,14-18H2,1-8H3/t19-,20-,23+,26-,27-,30+,31-,32+/m0/s1
InChIKeyWRCFKQIYMZPBDN-AWADJOPHSA-N
XLogP5.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(1S)-1-[(2R,4S,5R)-4-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol
CID 162981933
(5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 53493970
(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23661411
[(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 162931159
(5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162926702
1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol
CID 15560454
[(5R,7R,8R,9R,10R,13R,17R)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 102196222
(3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 162945587
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 101437872
[7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate
CID 78106013
5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one
CID 75579031
(1S,2R,4S,6S,8R,12R,13R,14R,19R)-6-[(1S)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
CID 163093536

Frequently Asked Questions

What is the IUPAC name of (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one (CID 134139973) is (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one is CCO[C@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC=C4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C.
What is the InChIKey of (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WRCFKQIYMZPBDN-AWADJOPHSA-N. The full InChI is InChI=1S/C32H48O5/c1-9-36-27-19(18-23(37-27)26(34)29(4,5)35)20-12-16-32(8)22-10-11-24-28(2,3)25(33)14-15-30(24,6)21(22)13-17-31(20,32)7/h10-11,13,19-20,23,26-27,34-35H,9,12,14-18H2,1-8H3/t19-,20-,23+,26-,27-,30+,31-,32+/m0/s1.
What are the key properties of (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one?
(10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 512.73 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 134139973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).