[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C32H52O4 — CID 102008673

IUPAC[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H52O4/c1-20(33)35-25-13-16-29(6)23(28(25,4)5)12-18-30(7)24(29)19-22(34)26-21(11-17-31(26,30)8)32(9)15-10-14-27(2,3)36-32/h21,23-26H,10-19H2,1-9H3/t21-,23-,24+,25-,26-,29-,30+,31+,32+/m0/s1
InChIKeyYGZDVBPVEOHUPI-DSMUGUCZSA-N
MW500.76 g/mol
LogP7.52
Rot. Bonds2

About [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 102008673) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID102008673
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Name[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H52O4/c1-20(33)35-25-13-16-29(6)23(28(25,4)5)12-18-30(7)24(29)19-22(34)26-21(11-17-31(26,30)8)32(9)15-10-14-27(2,3)36-32/h21,23-26H,10-19H2,1-9H3/t21-,23-,24+,25-,26-,29-,30+,31+,32+/m0/s1
InChIKeyYGZDVBPVEOHUPI-DSMUGUCZSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 102008673) is [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is YGZDVBPVEOHUPI-DSMUGUCZSA-N. The full InChI is InChI=1S/C32H52O4/c1-20(33)35-25-13-16-29(6)23(28(25,4)5)12-18-30(7)24(29)19-22(34)26-21(11-17-31(26,30)8)32(9)15-10-14-27(2,3)36-32/h21,23-26H,10-19H2,1-9H3/t21-,23-,24+,25-,26-,29-,30+,31+,32+/m0/s1.
What are the key properties of [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 500.76 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 102008673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).