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

C40H54N2O4 — CID 24855151

IUPAC(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)NCc6cc(-c7ccccc7)no6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C40H54N2O4/c1-35(2)31-13-16-40(7)33(38(31,5)15-14-32(35)44)30(43)22-27-28-23-37(4,18-17-36(28,3)19-20-39(27,40)6)34(45)41-24-26-21-29(42-46-26)25-11-9-8-10-12-25/h8-12,21-22,28,31-33,44H,13-20,23-24H2,1-7H3,(H,41,45)/t28-,31?,32+,33-,36-,37+,38+,39-,40-/m1/s1
InChIKeyLBJINPRAPXIGEB-VNTVQRFJSA-N
MW626.88 g/mol
LogP8.30
Rot. Bonds4

About (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-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-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 24855151) has the molecular formula C40H54N2O4 and a molecular weight of 626.88 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-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-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID24855151
Molecular FormulaC40H54N2O4
Molecular Weight626.88 g/mol
Exact Mass626.41
IUPAC Name(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)NCc6cc(-c7ccccc7)no6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C40H54N2O4/c1-35(2)31-13-16-40(7)33(38(31,5)15-14-32(35)44)30(43)22-27-28-23-37(4,18-17-36(28,3)19-20-39(27,40)6)34(45)41-24-26-21-29(42-46-26)25-11-9-8-10-12-25/h8-12,21-22,28,31-33,44H,13-20,23-24H2,1-7H3,(H,41,45)/t28-,31?,32+,33-,36-,37+,38+,39-,40-/m1/s1
InChIKeyLBJINPRAPXIGEB-VNTVQRFJSA-N
XLogP8.30
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 58.30
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-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-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-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-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-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 24855151) is (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-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-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-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-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)NCc6cc(-c7ccccc7)no6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is LBJINPRAPXIGEB-VNTVQRFJSA-N. The full InChI is InChI=1S/C40H54N2O4/c1-35(2)31-13-16-40(7)33(38(31,5)15-14-32(35)44)30(43)22-27-28-23-37(4,18-17-36(28,3)19-20-39(27,40)6)34(45)41-24-26-21-29(42-46-26)25-11-9-8-10-12-25/h8-12,21-22,28,31-33,44H,13-20,23-24H2,1-7H3,(H,41,45)/t28-,31?,32+,33-,36-,37+,38+,39-,40-/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-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-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-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 626.88 g/mol, XLogP of 8.30, 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-13-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 24855151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).