methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate

C26H39NO4 — CID 54333939

IUPACmethyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)C1=CC2=CC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)C(C)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C26H39NO4/c1-15(16(2)28)27-23(29)22-9-8-20-19-7-6-18-14-17(24(30)31-5)10-12-25(18,3)21(19)11-13-26(20,22)4/h6,14-16,19-22,28H,7-13H2,1-5H3,(H,27,29)/t15?,16?,19-,20-,21-,22+,25-,26-/m0/s1
InChIKeyTUCUXIUYKDEEKO-NIGJZQRXSA-N
MW429.60 g/mol
LogP4.16
Rot. Bonds4

About methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate

methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 54333939) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
PubChem CID54333939
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Namemethyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)C1=CC2=CC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)C(C)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C26H39NO4/c1-15(16(2)28)27-23(29)22-9-8-20-19-7-6-18-14-17(24(30)31-5)10-12-25(18,3)21(19)11-13-26(20,22)4/h6,14-16,19-22,28H,7-13H2,1-5H3,(H,27,29)/t15?,16?,19-,20-,21-,22+,25-,26-/m0/s1
InChIKeyTUCUXIUYKDEEKO-NIGJZQRXSA-N
XLogP4.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate with MolForge

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

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Related Compounds

methyl (8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10938569
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67802686
methyl (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-methylbut-3-en-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 67841729
methyl (8S,9S,10R,13S,14S,17S)-17-benzoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 15036063
(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 147162870
(17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 122130323
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2,2,2-trifluoro-1-phenylethyl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744646
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trifluoroethylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744640
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-N-propan-2-yl-17-N-(propan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dicarboxamide
CID 67696089
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 54064045
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpropan-2-ylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 15380258
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90472907

Frequently Asked Questions

What is the IUPAC name of methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate (CID 54333939) is methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate is COC(=O)C1=CC2=CC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)C(C)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1.
What is the InChIKey of methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is TUCUXIUYKDEEKO-NIGJZQRXSA-N. The full InChI is InChI=1S/C26H39NO4/c1-15(16(2)28)27-23(29)22-9-8-20-19-7-6-18-14-17(24(30)31-5)10-12-25(18,3)21(19)11-13-26(20,22)4/h6,14-16,19-22,28H,7-13H2,1-5H3,(H,27,29)/t15?,16?,19-,20-,21-,22+,25-,26-/m0/s1.
What are the key properties of methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate?
methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 429.60 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 54333939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).