1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone

C24H35NO4 — CID 110153592

IUPAC1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone
SMILESC[C@@]12C[C@H](c3ccccc3)N(C(=O)CC3(O)CCCCC3)[C@@H]1CCC[C@@H](O)[C@@H]2O
InChIInChI=1S/C24H35NO4/c1-23-15-18(17-9-4-2-5-10-17)25(20(23)12-8-11-19(26)22(23)28)21(27)16-24(29)13-6-3-7-14-24/h2,4-5,9-10,18-20,22,26,28-29H,3,6-8,11-16H2,1H3/t18-,19-,20-,22+,23-/m1/s1
InChIKeyNARVGZXDEYNFBS-VOUHSTLWSA-N
MW401.55 g/mol
LogP3.33
Rot. Bonds3

About 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone

1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone (PubChem CID 110153592) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone.

Molecular Properties

Compound Name1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone
PubChem CID110153592
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone
SMILESC[C@@]12C[C@H](c3ccccc3)N(C(=O)CC3(O)CCCCC3)[C@@H]1CCC[C@@H](O)[C@@H]2O
InChIInChI=1S/C24H35NO4/c1-23-15-18(17-9-4-2-5-10-17)25(20(23)12-8-11-19(26)22(23)28)21(27)16-24(29)13-6-3-7-14-24/h2,4-5,9-10,18-20,22,26,28-29H,3,6-8,11-16H2,1H3/t18-,19-,20-,22+,23-/m1/s1
InChIKeyNARVGZXDEYNFBS-VOUHSTLWSA-N
XLogP3.33
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone?
The IUPAC name of 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone (CID 110153592) is 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone.
What is the SMILES notation for 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone?
The canonical SMILES for 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone is C[C@@]12C[C@H](c3ccccc3)N(C(=O)CC3(O)CCCCC3)[C@@H]1CCC[C@@H](O)[C@@H]2O.
What is the InChIKey of 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone?
The InChIKey is NARVGZXDEYNFBS-VOUHSTLWSA-N. The full InChI is InChI=1S/C24H35NO4/c1-23-15-18(17-9-4-2-5-10-17)25(20(23)12-8-11-19(26)22(23)28)21(27)16-24(29)13-6-3-7-14-24/h2,4-5,9-10,18-20,22,26,28-29H,3,6-8,11-16H2,1H3/t18-,19-,20-,22+,23-/m1/s1.
What are the key properties of 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone?
1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone has a molecular weight of 401.55 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone is sourced from PubChem (CID 110153592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).