(4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one

C38H57NO4 — CID 91290309

IUPAC(4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](C(=O)C(C)C)C4(c5ncc(CCCC)o5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C38H57NO4/c1-7-8-11-30-23-39-36(43-30)38(19-20-38)33(35(42)24(2)3)15-12-25(4)31-16-17-32-27(10-9-18-37(31,32)6)13-14-28-21-29(40)22-34(41)26(28)5/h13-14,23-25,29,31-34,40-41H,5,7-12,15-22H2,1-4,6H3/t25-,29-,31-,32+,33-,34+,37-/m1/s1
InChIKeyFOJHJIZAJNAGNP-HGFRSTAPSA-N
MW591.88 g/mol
LogP8.45
Rot. Bonds12

About (4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one

(4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one (PubChem CID 91290309) has the molecular formula C38H57NO4 and a molecular weight of 591.88 g/mol. Its IUPAC name is (4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one.

Molecular Properties

Compound Name(4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one
PubChem CID91290309
Molecular FormulaC38H57NO4
Molecular Weight591.88 g/mol
Exact Mass591.43
IUPAC Name(4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](C(=O)C(C)C)C4(c5ncc(CCCC)o5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C38H57NO4/c1-7-8-11-30-23-39-36(43-30)38(19-20-38)33(35(42)24(2)3)15-12-25(4)31-16-17-32-27(10-9-18-37(31,32)6)13-14-28-21-29(40)22-34(41)26(28)5/h13-14,23-25,29,31-34,40-41H,5,7-12,15-22H2,1-4,6H3/t25-,29-,31-,32+,33-,34+,37-/m1/s1
InChIKeyFOJHJIZAJNAGNP-HGFRSTAPSA-N
XLogP8.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.88
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one with MolForge

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Related Compounds

[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]pentyl] propanoate
CID 91083438
[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate
CID 91507978
[1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl] acetate
CID 10231500
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(5R)-5-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-5-hydroxy-2-methylpent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56977279
[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate
CID 90883947
[(E)-1-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-4-[(4E)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] 2,2-dimethylpropanoate
CID 10232529
[(1S,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate
CID 91432980
[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate
CID 91242802
cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88596259
trans-(1R,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 11668478
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 92852870
trans-(1R,3S)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135391135

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one?
The IUPAC name of (4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one (CID 91290309) is (4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one.
What is the SMILES notation for (4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one?
The canonical SMILES for (4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](C(=O)C(C)C)C4(c5ncc(CCCC)o5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of (4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one?
The InChIKey is FOJHJIZAJNAGNP-HGFRSTAPSA-N. The full InChI is InChI=1S/C38H57NO4/c1-7-8-11-30-23-39-36(43-30)38(19-20-38)33(35(42)24(2)3)15-12-25(4)31-16-17-32-27(10-9-18-37(31,32)6)13-14-28-21-29(40)22-34(41)26(28)5/h13-14,23-25,29,31-34,40-41H,5,7-12,15-22H2,1-4,6H3/t25-,29-,31-,32+,33-,34+,37-/m1/s1.
What are the key properties of (4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one?
(4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one has a molecular weight of 591.88 g/mol, XLogP of 8.45, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-4-[1-(5-butyl-1,3-oxazol-2-yl)cyclopropyl]-2-methyloctan-3-one is sourced from PubChem (CID 91290309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).