N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide

C27H39NO4S2 — CID 6724888

IUPACN-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide
SMILESCCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C27H39NO4S2/c1-4-15-28(34(31,32)24-6-5-16-33-24)18-27(30)14-11-23-21-8-7-19-17-20(29)9-12-25(19,2)22(21)10-13-26(23,27)3/h5-8,16,20,22-23,29-30H,4,9-15,17-18H2,1-3H3/t20-,22-,23-,25-,26-,27+/m0/s1
InChIKeySNGVZSOXKXXHSK-LMNXPVNFSA-N
MW505.75 g/mol
LogP5.12
Rot. Bonds6

About N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide

N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide (PubChem CID 6724888) has the molecular formula C27H39NO4S2 and a molecular weight of 505.75 g/mol. Its IUPAC name is N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide
PubChem CID6724888
Molecular FormulaC27H39NO4S2
Molecular Weight505.75 g/mol
Exact Mass505.23
IUPAC NameN-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide
SMILESCCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C27H39NO4S2/c1-4-15-28(34(31,32)24-6-5-16-33-24)18-27(30)14-11-23-21-8-7-19-17-20(29)9-12-25(19,2)22(21)10-13-26(23,27)3/h5-8,16,20,22-23,29-30H,4,9-15,17-18H2,1-3H3/t20-,22-,23-,25-,26-,27+/m0/s1
InChIKeySNGVZSOXKXXHSK-LMNXPVNFSA-N
XLogP5.12
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide?
The IUPAC name of N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide (CID 6724888) is N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide.
What is the SMILES notation for N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide?
The canonical SMILES for N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide is CCCN(C[C@]1(O)CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide?
The InChIKey is SNGVZSOXKXXHSK-LMNXPVNFSA-N. The full InChI is InChI=1S/C27H39NO4S2/c1-4-15-28(34(31,32)24-6-5-16-33-24)18-27(30)14-11-23-21-8-7-19-17-20(29)9-12-25(19,2)22(21)10-13-26(23,27)3/h5-8,16,20,22-23,29-30H,4,9-15,17-18H2,1-3H3/t20-,22-,23-,25-,26-,27+/m0/s1.
What are the key properties of N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide?
N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide has a molecular weight of 505.75 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]-N-propylthiophene-2-sulfonamide is sourced from PubChem (CID 6724888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).