(E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide

C26H35NO3S — CID 166647813

IUPAC(E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide
SMILESCC12CCC3C(C=CC4=CC(=O)CC[C@@]43C)C1CCC2C/C=C/C(=O)NS(=O)C1CC1
InChIInChI=1S/C26H35NO3S/c1-25-15-13-23-21(10-6-18-16-19(28)12-14-26(18,23)2)22(25)11-7-17(25)4-3-5-24(29)27-31(30)20-8-9-20/h3,5-6,10,16-17,20-23H,4,7-9,11-15H2,1-2H3,(H,27,29)/b5-3+/t17?,21?,22?,23?,25?,26-,31?/m0/s1
InChIKeyVOUDOWKSDZFVAL-OVIMSOEXSA-N
MW441.64 g/mol
LogP4.80
Rot. Bonds5

About (E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide

(E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide (PubChem CID 166647813) has the molecular formula C26H35NO3S and a molecular weight of 441.64 g/mol. Its IUPAC name is (E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide
PubChem CID166647813
Molecular FormulaC26H35NO3S
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Name(E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide
SMILESCC12CCC3C(C=CC4=CC(=O)CC[C@@]43C)C1CCC2C/C=C/C(=O)NS(=O)C1CC1
InChIInChI=1S/C26H35NO3S/c1-25-15-13-23-21(10-6-18-16-19(28)12-14-26(18,23)2)22(25)11-7-17(25)4-3-5-24(29)27-31(30)20-8-9-20/h3,5-6,10,16-17,20-23H,4,7-9,11-15H2,1-2H3,(H,27,29)/b5-3+/t17?,21?,22?,23?,25?,26-,31?/m0/s1
InChIKeyVOUDOWKSDZFVAL-OVIMSOEXSA-N
XLogP4.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-N-[4-(trifluoromethoxy)phenyl]sulfinylbut-2-enamide
CID 145403402
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;prop-1-en-2-ol
CID 142850069
(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 14333868
4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid
CID 73190077
10,13-dimethyl-17-(6-methyl-5-oxoheptan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59235655
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 46236154
(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25125951
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 15250907

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide?
The IUPAC name of (E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide (CID 166647813) is (E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide.
What is the SMILES notation for (E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide?
The canonical SMILES for (E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide is CC12CCC3C(C=CC4=CC(=O)CC[C@@]43C)C1CCC2C/C=C/C(=O)NS(=O)C1CC1.
What is the InChIKey of (E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide?
The InChIKey is VOUDOWKSDZFVAL-OVIMSOEXSA-N. The full InChI is InChI=1S/C26H35NO3S/c1-25-15-13-23-21(10-6-18-16-19(28)12-14-26(18,23)2)22(25)11-7-17(25)4-3-5-24(29)27-31(30)20-8-9-20/h3,5-6,10,16-17,20-23H,4,7-9,11-15H2,1-2H3,(H,27,29)/b5-3+/t17?,21?,22?,23?,25?,26-,31?/m0/s1.
What are the key properties of (E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide?
(E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide has a molecular weight of 441.64 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropylsulfinyl-4-[(10R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enamide is sourced from PubChem (CID 166647813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).