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

C29H41NO5S2 — CID 4999480

IUPACN-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
SMILESCC12CCC(O)CC1=CC=C1C2CCC2(C)C1CCC2(O)CN(CC1CCCO1)S(=O)(=O)c1cccs1
InChIInChI=1S/C29H41NO5S2/c1-27-12-9-21(31)17-20(27)7-8-23-24(27)10-13-28(2)25(23)11-14-29(28,32)19-30(18-22-5-3-15-35-22)37(33,34)26-6-4-16-36-26/h4,6-8,16,21-22,24-25,31-32H,3,5,9-15,17-19H2,1-2H3
InChIKeyXNJJAEATMSHLRC-UHFFFAOYSA-N
MW547.78 g/mol
LogP4.89
Rot. Bonds6

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

N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide (PubChem CID 4999480) has the molecular formula C29H41NO5S2 and a molecular weight of 547.78 g/mol. Its IUPAC name is N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
PubChem CID4999480
Molecular FormulaC29H41NO5S2
Molecular Weight547.78 g/mol
Exact Mass547.24
IUPAC NameN-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
SMILESCC12CCC(O)CC1=CC=C1C2CCC2(C)C1CCC2(O)CN(CC1CCCO1)S(=O)(=O)c1cccs1
InChIInChI=1S/C29H41NO5S2/c1-27-12-9-21(31)17-20(27)7-8-23-24(27)10-13-28(2)25(23)11-14-29(28,32)19-30(18-22-5-3-15-35-22)37(33,34)26-6-4-16-36-26/h4,6-8,16,21-22,24-25,31-32H,3,5,9-15,17-19H2,1-2H3
InChIKeyXNJJAEATMSHLRC-UHFFFAOYSA-N
XLogP4.89
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.78
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide (CID 4999480) is N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide is CC12CCC(O)CC1=CC=C1C2CCC2(C)C1CCC2(O)CN(CC1CCCO1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is XNJJAEATMSHLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO5S2/c1-27-12-9-21(31)17-20(27)7-8-23-24(27)10-13-28(2)25(23)11-14-29(28,32)19-30(18-22-5-3-15-35-22)37(33,34)26-6-4-16-36-26/h4,6-8,16,21-22,24-25,31-32H,3,5,9-15,17-19H2,1-2H3.
What are the key properties of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide?
N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 547.78 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 4999480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).