methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate

C29H43NO4 — CID 139072090

IUPACmethyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@](C)(CCC#N)[C@H](C(C)=O)CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C29H43NO4/c1-18(31)20-10-14-29(25(33)34-6)16-15-27(4)22(24(20)29)8-9-23-26(3,12-7-17-30)21(19(2)32)11-13-28(23,27)5/h20-24H,7-16H2,1-6H3/t20-,21-,22+,23+,24+,26-,27+,28+,29-/m0/s1
InChIKeyZRLGZNSQPWJHIW-TZCNGDBZSA-N
MW469.67 g/mol
LogP5.90
Rot. Bonds5

About methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate

methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate (PubChem CID 139072090) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
PubChem CID139072090
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Namemethyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@](C)(CCC#N)[C@H](C(C)=O)CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C29H43NO4/c1-18(31)20-10-14-29(25(33)34-6)16-15-27(4)22(24(20)29)8-9-23-26(3,12-7-17-30)21(19(2)32)11-13-28(23,27)5/h20-24H,7-16H2,1-6H3/t20-,21-,22+,23+,24+,26-,27+,28+,29-/m0/s1
InChIKeyZRLGZNSQPWJHIW-TZCNGDBZSA-N
XLogP5.90
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate with MolForge

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Related Compounds

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methyl (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
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Bidd:pxr0105
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methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-15-acetyl-4-(cyanomethyl)-4,9,10-trimethyl-3-(2-methyl-3-oxobutan-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
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methyl (1R,2R,5S,8R,9S,10R,13S,14S,18S)-8-acetyl-15-cyano-1,2,14,16,17,17-hexamethylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The IUPAC name of methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate (CID 139072090) is methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The canonical SMILES for methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate is COC(=O)[C@]12CC[C@@H](C(C)=O)[C@@H]1[C@H]1CC[C@@H]3[C@@](C)(CCC#N)[C@H](C(C)=O)CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The InChIKey is ZRLGZNSQPWJHIW-TZCNGDBZSA-N. The full InChI is InChI=1S/C29H43NO4/c1-18(31)20-10-14-29(25(33)34-6)16-15-27(4)22(24(20)29)8-9-23-26(3,12-7-17-30)21(19(2)32)11-13-28(23,27)5/h20-24H,7-16H2,1-6H3/t20-,21-,22+,23+,24+,26-,27+,28+,29-/m0/s1.
What are the key properties of methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate has a molecular weight of 469.67 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4-(2-cyanoethyl)-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate is sourced from PubChem (CID 139072090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).