[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C37H50O4 — CID 169324719

IUPAC[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1cc(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccccc2c1
InChIInChI=1S/C37H50O4/c1-23(10-15-35(39)31-22-28(40-5)20-25-8-6-7-9-29(25)31)32-13-14-33-30-12-11-26-21-27(41-24(2)38)16-18-36(26,3)34(30)17-19-37(32,33)4/h6-9,20,22-23,26-27,30,32-34H,10-19,21H2,1-5H3/t23-,26-,27-,30+,32-,33+,34+,36+,37-/m1/s1
InChIKeyPIISSSFGYKPJGV-WZAKIBFOSA-N
MW558.80 g/mol
LogP9.04
Rot. Bonds7

About [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 169324719) has the molecular formula C37H50O4 and a molecular weight of 558.80 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID169324719
Molecular FormulaC37H50O4
Molecular Weight558.80 g/mol
Exact Mass558.37
IUPAC Name[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1cc(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccccc2c1
InChIInChI=1S/C37H50O4/c1-23(10-15-35(39)31-22-28(40-5)20-25-8-6-7-9-29(25)31)32-13-14-33-30-12-11-26-21-27(41-24(2)38)16-18-36(26,3)34(30)17-19-37(32,33)4/h6-9,20,22-23,26-27,30,32-34H,10-19,21H2,1-5H3/t23-,26-,27-,30+,32-,33+,34+,36+,37-/m1/s1
InChIKeyPIISSSFGYKPJGV-WZAKIBFOSA-N
XLogP9.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 169324719) is [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is COc1cc(C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)c2ccccc2c1.
What is the InChIKey of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PIISSSFGYKPJGV-WZAKIBFOSA-N. The full InChI is InChI=1S/C37H50O4/c1-23(10-15-35(39)31-22-28(40-5)20-25-8-6-7-9-29(25)31)32-13-14-33-30-12-11-26-21-27(41-24(2)38)16-18-36(26,3)34(30)17-19-37(32,33)4/h6-9,20,22-23,26-27,30,32-34H,10-19,21H2,1-5H3/t23-,26-,27-,30+,32-,33+,34+,36+,37-/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 558.80 g/mol, XLogP of 9.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(3-methoxynaphthalen-1-yl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 169324719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).