(E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide

C28H39NO4S — CID 139498213

IUPAC(E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide
SMILESC[C@H](/C=C/C(=O)NS(=O)(=O)C1CC1)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1[C@H]1C[C@@H]31
InChIInChI=1S/C28H39NO4S/c1-16(4-9-25(31)29-34(32,33)18-5-6-18)21-7-8-22-26-20-15-19(20)24-14-17(30)10-12-28(24,3)23(26)11-13-27(21,22)2/h4,9,14,16,18-23,26H,5-8,10-13,15H2,1-3H3,(H,29,31)/b9-4+/t16-,19+,20-,21?,22?,23?,26?,27-,28-/m1/s1
InChIKeyRVTMYNCHTKQEEZ-LRKMYMAHSA-N
MW485.69 g/mol
LogP4.79
Rot. Bonds5

About (E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide

(E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide (PubChem CID 139498213) has the molecular formula C28H39NO4S and a molecular weight of 485.69 g/mol. Its IUPAC name is (E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide.

Molecular Properties

Compound Name(E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide
PubChem CID139498213
Molecular FormulaC28H39NO4S
Molecular Weight485.69 g/mol
Exact Mass485.26
IUPAC Name(E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide
SMILESC[C@H](/C=C/C(=O)NS(=O)(=O)C1CC1)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1[C@H]1C[C@@H]31
InChIInChI=1S/C28H39NO4S/c1-16(4-9-25(31)29-34(32,33)18-5-6-18)21-7-8-22-26-20-15-19(20)24-14-17(30)10-12-28(24,3)23(26)11-13-27(21,22)2/h4,9,14,16,18-23,26H,5-8,10-13,15H2,1-3H3,(H,29,31)/b9-4+/t16-,19+,20-,21?,22?,23?,26?,27-,28-/m1/s1
InChIKeyRVTMYNCHTKQEEZ-LRKMYMAHSA-N
XLogP4.79
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.69
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (E,4R)-4-[(6R,7R,10R,13R,17R)-7-hydroxy-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 145403417
methyl 4-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoate
CID 73190081
methyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 15250909
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 87708869
(2S)-2-[(7S,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 176936754
(6S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162991709
(1R,2S,4S,10R,11S,14S,18S)-10,14-dimethyl-16-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 67742464
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
17-(5-ethyl-6-methylhepta-3,6-dien-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162856236
(1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one
CID 143166242
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91402789

Frequently Asked Questions

What is the IUPAC name of (E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide?
The IUPAC name of (E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide (CID 139498213) is (E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide.
What is the SMILES notation for (E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide?
The canonical SMILES for (E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide is C[C@H](/C=C/C(=O)NS(=O)(=O)C1CC1)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1[C@H]1C[C@@H]31.
What is the InChIKey of (E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide?
The InChIKey is RVTMYNCHTKQEEZ-LRKMYMAHSA-N. The full InChI is InChI=1S/C28H39NO4S/c1-16(4-9-25(31)29-34(32,33)18-5-6-18)21-7-8-22-26-20-15-19(20)24-14-17(30)10-12-28(24,3)23(26)11-13-27(21,22)2/h4,9,14,16,18-23,26H,5-8,10-13,15H2,1-3H3,(H,29,31)/b9-4+/t16-,19+,20-,21?,22?,23?,26?,27-,28-/m1/s1.
What are the key properties of (E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide?
(E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide has a molecular weight of 485.69 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-N-cyclopropylsulfonyl-4-[(2S,4S,10R,14R)-10,14-dimethyl-7-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-enyl]pent-2-enamide is sourced from PubChem (CID 139498213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).