3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide

C30H43NO3S — CID 166678124

IUPAC3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide
SMILESC[C@H](NC(=O)CC(C)(C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1cccs1
InChIInChI=1S/C30H43NO3S/c1-18(24-7-6-14-35-24)31-26(34)17-28(2,3)25-9-8-21-27-22(11-13-30(21,25)5)29(4)12-10-20(32)15-19(29)16-23(27)33/h6-7,14,18-19,21-22,25,27H,8-13,15-17H2,1-5H3,(H,31,34)/t18-,19-,21-,22-,25+,27-,29-,30-/m0/s1
InChIKeyABRVILVEZYWAKP-JKNZHYQBSA-N
MW497.75 g/mol
LogP6.75
Rot. Bonds5

About 3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide

3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide (PubChem CID 166678124) has the molecular formula C30H43NO3S and a molecular weight of 497.75 g/mol. Its IUPAC name is 3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide.

Molecular Properties

Compound Name3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide
PubChem CID166678124
Molecular FormulaC30H43NO3S
Molecular Weight497.75 g/mol
Exact Mass497.30
IUPAC Name3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide
SMILESC[C@H](NC(=O)CC(C)(C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1cccs1
InChIInChI=1S/C30H43NO3S/c1-18(24-7-6-14-35-24)31-26(34)17-28(2,3)25-9-8-21-27-22(11-13-30(21,25)5)29(4)12-10-20(32)15-19(29)16-23(27)33/h6-7,14,18-19,21-22,25,27H,8-13,15-17H2,1-5H3,(H,31,34)/t18-,19-,21-,22-,25+,27-,29-,30-/m0/s1
InChIKeyABRVILVEZYWAKP-JKNZHYQBSA-N
XLogP6.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.75
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
The IUPAC name of 3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide (CID 166678124) is 3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide.
What is the SMILES notation for 3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
The canonical SMILES for 3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide is C[C@H](NC(=O)CC(C)(C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1cccs1.
What is the InChIKey of 3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
The InChIKey is ABRVILVEZYWAKP-JKNZHYQBSA-N. The full InChI is InChI=1S/C30H43NO3S/c1-18(24-7-6-14-35-24)31-26(34)17-28(2,3)25-9-8-21-27-22(11-13-30(21,25)5)29(4)12-10-20(32)15-19(29)16-23(27)33/h6-7,14,18-19,21-22,25,27H,8-13,15-17H2,1-5H3,(H,31,34)/t18-,19-,21-,22-,25+,27-,29-,30-/m0/s1.
What are the key properties of 3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide?
3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide has a molecular weight of 497.75 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]butanamide is sourced from PubChem (CID 166678124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).