[(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C28H38O7 — CID 163058443

IUPAC[(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1C[C@@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]2(O)[C@H]2CC[C@@H]3C[C@H](OC(C)=O)CC[C@@]3(C)C12
InChIInChI=1S/C28H38O7/c1-16(29)34-20-9-11-26(3)19(13-20)6-7-22-25(26)23(35-17(2)30)14-27(4)21(10-12-28(22,27)32)18-5-8-24(31)33-15-18/h5,8,15,19-23,25,32H,6-7,9-14H2,1-4H3/t19-,20-,21-,22+,23?,25?,26-,27+,28+/m1/s1
InChIKeyLSVBISYQIASKDL-SVXRPIDZSA-N
MW486.61 g/mol
LogP4.35
Rot. Bonds3

About [(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163058443) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is [(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID163058443
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name[(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1C[C@@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]2(O)[C@H]2CC[C@@H]3C[C@H](OC(C)=O)CC[C@@]3(C)C12
InChIInChI=1S/C28H38O7/c1-16(29)34-20-9-11-26(3)19(13-20)6-7-22-25(26)23(35-17(2)30)14-27(4)21(10-12-28(22,27)32)18-5-8-24(31)33-15-18/h5,8,15,19-23,25,32H,6-7,9-14H2,1-4H3/t19-,20-,21-,22+,23?,25?,26-,27+,28+/m1/s1
InChIKeyLSVBISYQIASKDL-SVXRPIDZSA-N
XLogP4.35
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[[(3S,5R,10S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoic acid
CID 5317474
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 73425421
[(3S,5R,8R,9S,10S,13R,16S)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10299854
5-[(3S,5R,8R,9S,10S,11R,13R,14R,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 99567433
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] carbamate
CID 141476515
[4a,6a,10a-trimethyl-7-(6-oxopyran-3-yl)-2,3,4,4b,5,6,7,8,9,10,10b,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate
CID 170712617
[(3S,5S,8R,9S,10R,13R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10182028
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 126496652
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] morpholine-4-carboxylate
CID 78023242
6-[[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 5315527
ethyl [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxymethyl carbonate
CID 58392949
[(3S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 3085068

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 163058443) is [(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1C[C@@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]2(O)[C@H]2CC[C@@H]3C[C@H](OC(C)=O)CC[C@@]3(C)C12.
What is the InChIKey of [(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is LSVBISYQIASKDL-SVXRPIDZSA-N. The full InChI is InChI=1S/C28H38O7/c1-16(29)34-20-9-11-26(3)19(13-20)6-7-22-25(26)23(35-17(2)30)14-27(4)21(10-12-28(22,27)32)18-5-8-24(31)33-15-18/h5,8,15,19-23,25,32H,6-7,9-14H2,1-4H3/t19-,20-,21-,22+,23?,25?,26-,27+,28+/m1/s1.
What are the key properties of [(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 486.61 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8S,10R,11R,13S,14S,17R)-11-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163058443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).