1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea

C38H62N2O5S — CID 155262897

IUPAC1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CCC3(C)[C@@H]([C@H](C)CCN(C)C(=O)NS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)C(C)C12CCC[C@@H](O)C2
InChIInChI=1S/C38H62N2O5S/c1-9-30-34(42)33-29(25(3)38(30)20-10-11-27(41)23-38)18-21-37(7)31(16-17-32(33)37)24(2)19-22-40(8)35(43)39-46(44,45)28-14-12-26(13-15-28)36(4,5)6/h12-15,24-25,27,29-34,41-42H,9-11,16-23H2,1-8H3,(H,39,43)/t24-,25?,27-,29-,30+,31-,32+,33-,34-,37?,38?/m1/s1
InChIKeyOZGKXGUHZMFPHT-AJFWEYLZSA-N
MW658.99 g/mol
LogP7.36
Rot. Bonds7

About 1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea

1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea (PubChem CID 155262897) has the molecular formula C38H62N2O5S and a molecular weight of 658.99 g/mol. Its IUPAC name is 1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea.

Molecular Properties

Compound Name1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea
PubChem CID155262897
Molecular FormulaC38H62N2O5S
Molecular Weight658.99 g/mol
Exact Mass658.44
IUPAC Name1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CCC3(C)[C@@H]([C@H](C)CCN(C)C(=O)NS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)C(C)C12CCC[C@@H](O)C2
InChIInChI=1S/C38H62N2O5S/c1-9-30-34(42)33-29(25(3)38(30)20-10-11-27(41)23-38)18-21-37(7)31(16-17-32(33)37)24(2)19-22-40(8)35(43)39-46(44,45)28-14-12-26(13-15-28)36(4,5)6/h12-15,24-25,27,29-34,41-42H,9-11,16-23H2,1-8H3,(H,39,43)/t24-,25?,27-,29-,30+,31-,32+,33-,34-,37?,38?/m1/s1
InChIKeyOZGKXGUHZMFPHT-AJFWEYLZSA-N
XLogP7.36
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.99
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea?
The IUPAC name of 1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea (CID 155262897) is 1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea.
What is the SMILES notation for 1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea?
The canonical SMILES for 1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CCC3(C)[C@@H]([C@H](C)CCN(C)C(=O)NS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)C(C)C12CCC[C@@H](O)C2.
What is the InChIKey of 1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea?
The InChIKey is OZGKXGUHZMFPHT-AJFWEYLZSA-N. The full InChI is InChI=1S/C38H62N2O5S/c1-9-30-34(42)33-29(25(3)38(30)20-10-11-27(41)23-38)18-21-37(7)31(16-17-32(33)37)24(2)19-22-40(8)35(43)39-46(44,45)28-14-12-26(13-15-28)36(4,5)6/h12-15,24-25,27,29-34,41-42H,9-11,16-23H2,1-8H3,(H,39,43)/t24-,25?,27-,29-,30+,31-,32+,33-,34-,37?,38?/m1/s1.
What are the key properties of 1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea?
1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea has a molecular weight of 658.99 g/mol, XLogP of 7.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(3R,3'R,5aR,8R,9S,9aR,9bS)-8-ethyl-3',9-dihydroxy-3a,6-dimethylspiro[2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclohexane]-3-yl]butyl]-3-(4-tert-butylphenyl)sulfonyl-1-methylurea is sourced from PubChem (CID 155262897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).