(5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

C32H50O6 — CID 134132730

IUPAC(5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESCCO[C@H]1O[C@H](C(C)(C)O)[C@@H](O)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C32H50O6/c1-9-37-27-18(16-23(34)26(38-27)29(4,5)36)19-10-14-32(8)21-17-22(33)25-28(2,3)24(35)12-13-30(25,6)20(21)11-15-31(19,32)7/h17-20,23,25-27,34,36H,9-16H2,1-8H3/t18-,19-,20-,23-,25-,26-,27-,30+,31-,32+/m0/s1
InChIKeyVJRXYNCHCRZWAX-ZOSVGHSNSA-N
MW530.75 g/mol
LogP5.24
Rot. Bonds4

About (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

(5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (PubChem CID 134132730) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

Compound Name(5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
PubChem CID134132730
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name(5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESCCO[C@H]1O[C@H](C(C)(C)O)[C@@H](O)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C32H50O6/c1-9-37-27-18(16-23(34)26(38-27)29(4,5)36)19-10-14-32(8)21-17-22(33)25-28(2,3)24(35)12-13-30(25,6)20(21)11-15-31(19,32)7/h17-20,23,25-27,34,36H,9-16H2,1-8H3/t18-,19-,20-,23-,25-,26-,27-,30+,31-,32+/m0/s1
InChIKeyVJRXYNCHCRZWAX-ZOSVGHSNSA-N
XLogP5.24
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The IUPAC name of (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (CID 134132730) is (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.
What is the SMILES notation for (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The canonical SMILES for (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is CCO[C@H]1O[C@H](C(C)(C)O)[C@@H](O)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC(=O)[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The InChIKey is VJRXYNCHCRZWAX-ZOSVGHSNSA-N. The full InChI is InChI=1S/C32H50O6/c1-9-37-27-18(16-23(34)26(38-27)29(4,5)36)19-10-14-32(8)21-17-22(33)25-28(2,3)24(35)12-13-30(25,6)20(21)11-15-31(19,32)7/h17-20,23,25-27,34,36H,9-16H2,1-8H3/t18-,19-,20-,23-,25-,26-,27-,30+,31-,32+/m0/s1.
What are the key properties of (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
(5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 530.75 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S,6S)-2-ethoxy-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 134132730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).