(8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide

C30H41NO4S — CID 46882367

IUPAC(8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide
SMILESCOc1cc2c(cc1S(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H41NO4S/c1-28(2,3)21-9-6-19(7-10-21)18-30(32)15-13-25-23-11-8-20-16-27(36(31,33)34)26(35-5)17-24(20)22(23)12-14-29(25,30)4/h6-7,9-10,16-17,22-23,25,32H,8,11-15,18H2,1-5H3,(H2,31,33,34)/t22-,23+,25-,29-,30?/m0/s1
InChIKeyNZYQUFTWESZXFZ-HODYERDKSA-N
MW511.73 g/mol
LogP5.47
Rot. Bonds4

About (8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide

(8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide (PubChem CID 46882367) has the molecular formula C30H41NO4S and a molecular weight of 511.73 g/mol. Its IUPAC name is (8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide.

Molecular Properties

Compound Name(8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide
PubChem CID46882367
Molecular FormulaC30H41NO4S
Molecular Weight511.73 g/mol
Exact Mass511.28
IUPAC Name(8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide
SMILESCOc1cc2c(cc1S(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H41NO4S/c1-28(2,3)21-9-6-19(7-10-21)18-30(32)15-13-25-23-11-8-20-16-27(36(31,33)34)26(35-5)17-24(20)22(23)12-14-29(25,30)4/h6-7,9-10,16-17,22-23,25,32H,8,11-15,18H2,1-5H3,(H2,31,33,34)/t22-,23+,25-,29-,30?/m0/s1
InChIKeyNZYQUFTWESZXFZ-HODYERDKSA-N
XLogP5.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide with MolForge

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Related Compounds

(13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10138691
[17-[(4-tert-butylphenyl)methyl]-17-hydroxy-13-methyl-2-methylsulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 69206355
3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 21034065
(8R,9S,13S,14S,17R)-13-methyl-17-[[4-(trifluoromethyl)phenyl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 54769803
2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 163011107
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
[(8R,9S,10R,13S,14S,17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 127053168
[(17R)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate;(17R)-17-[(4-tert-butylphenyl)methyl]-2-methylsulfanyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 157348757
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 125481212
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide
CID 58791086
(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-[[(8R,9S,13S,14S,17R)-3-(ethoxymethoxy)-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 101117998

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide?
The IUPAC name of (8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide (CID 46882367) is (8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide.
What is the SMILES notation for (8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide?
The canonical SMILES for (8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide is COc1cc2c(cc1S(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide?
The InChIKey is NZYQUFTWESZXFZ-HODYERDKSA-N. The full InChI is InChI=1S/C30H41NO4S/c1-28(2,3)21-9-6-19(7-10-21)18-30(32)15-13-25-23-11-8-20-16-27(36(31,33)34)26(35-5)17-24(20)22(23)12-14-29(25,30)4/h6-7,9-10,16-17,22-23,25,32H,8,11-15,18H2,1-5H3,(H2,31,33,34)/t22-,23+,25-,29-,30?/m0/s1.
What are the key properties of (8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide?
(8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide has a molecular weight of 511.73 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-17-[(4-tert-butylphenyl)methyl]-17-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide is sourced from PubChem (CID 46882367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).