(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

C41H56N2O4 — CID 24855055

IUPAC(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCc1ccc(-c2cc(CNC(=O)[C@@]3(C)CC[C@]4(C)CC[C@]5(C)C(=CC(=O)[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)C7CC[C@]65C)[C@H]4C3)on2)cc1
InChIInChI=1S/C41H56N2O4/c1-25-9-11-26(12-10-25)30-21-27(47-43-30)24-42-35(46)38(5)18-17-37(4)19-20-40(7)28(29(37)23-38)22-31(44)34-39(6)15-14-33(45)36(2,3)32(39)13-16-41(34,40)8/h9-12,21-22,29,32-34,45H,13-20,23-24H2,1-8H3,(H,42,46)/t29-,32?,33+,34-,37-,38+,39+,40-,41-/m1/s1
InChIKeyGCDBCUJNKKFBJD-CIJKSZKXSA-N
MW640.91 g/mol
LogP8.61
Rot. Bonds4

About (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 24855055) has the molecular formula C41H56N2O4 and a molecular weight of 640.91 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID24855055
Molecular FormulaC41H56N2O4
Molecular Weight640.91 g/mol
Exact Mass640.42
IUPAC Name(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCc1ccc(-c2cc(CNC(=O)[C@@]3(C)CC[C@]4(C)CC[C@]5(C)C(=CC(=O)[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)C7CC[C@]65C)[C@H]4C3)on2)cc1
InChIInChI=1S/C41H56N2O4/c1-25-9-11-26(12-10-25)30-21-27(47-43-30)24-42-35(46)38(5)18-17-37(4)19-20-40(7)28(29(37)23-38)22-31(44)34-39(6)15-14-33(45)36(2,3)32(39)13-16-41(34,40)8/h9-12,21-22,29,32-34,45H,13-20,23-24H2,1-8H3,(H,42,46)/t29-,32?,33+,34-,37-,38+,39+,40-,41-/m1/s1
InChIKeyGCDBCUJNKKFBJD-CIJKSZKXSA-N
XLogP8.61
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 24855055) is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is Cc1ccc(-c2cc(CNC(=O)[C@@]3(C)CC[C@]4(C)CC[C@]5(C)C(=CC(=O)[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)C7CC[C@]65C)[C@H]4C3)on2)cc1.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is GCDBCUJNKKFBJD-CIJKSZKXSA-N. The full InChI is InChI=1S/C41H56N2O4/c1-25-9-11-26(12-10-25)30-21-27(47-43-30)24-42-35(46)38(5)18-17-37(4)19-20-40(7)28(29(37)23-38)22-31(44)34-39(6)15-14-33(45)36(2,3)32(39)13-16-41(34,40)8/h9-12,21-22,29,32-34,45H,13-20,23-24H2,1-8H3,(H,42,46)/t29-,32?,33+,34-,37-,38+,39+,40-,41-/m1/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 640.91 g/mol, XLogP of 8.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 24855055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).