(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

C37H47NO4 — CID 91160920

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESC=c1c(O)c(O)cc2c1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCc4ccc(OC)cc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H47NO4/c1-23-26-12-13-29-35(4,27(26)20-28(39)31(23)40)17-19-37(6)30-21-34(3,15-14-33(30,2)16-18-36(29,37)5)32(41)38-22-24-8-10-25(42-7)11-9-24/h8-13,20,30,39-40H,1,14-19,21-22H2,2-7H3,(H,38,41)/t30-,33-,34-,35+,36-,37+/m1/s1
InChIKeyCPXWGRPIZQVXEN-SUNMMQDUSA-N
MW569.79 g/mol
LogP6.22
Rot. Bonds4

About (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 91160920) has the molecular formula C37H47NO4 and a molecular weight of 569.79 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID91160920
Molecular FormulaC37H47NO4
Molecular Weight569.79 g/mol
Exact Mass569.35
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESC=c1c(O)c(O)cc2c1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCc4ccc(OC)cc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H47NO4/c1-23-26-12-13-29-35(4,27(26)20-28(39)31(23)40)17-19-37(6)30-21-34(3,15-14-33(30,2)16-18-36(29,37)5)32(41)38-22-24-8-10-25(42-7)11-9-24/h8-13,20,30,39-40H,1,14-19,21-22H2,2-7H3,(H,38,41)/t30-,33-,34-,35+,36-,37+/m1/s1
InChIKeyCPXWGRPIZQVXEN-SUNMMQDUSA-N
XLogP6.22
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 91160920) is (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is C=c1c(O)c(O)cc2c1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCc4ccc(OC)cc4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is CPXWGRPIZQVXEN-SUNMMQDUSA-N. The full InChI is InChI=1S/C37H47NO4/c1-23-26-12-13-29-35(4,27(26)20-28(39)31(23)40)17-19-37(6)30-21-34(3,15-14-33(30,2)16-18-36(29,37)5)32(41)38-22-24-8-10-25(42-7)11-9-24/h8-13,20,30,39-40H,1,14-19,21-22H2,2-7H3,(H,38,41)/t30-,33-,34-,35+,36-,37+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 569.79 g/mol, XLogP of 6.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-N-[(4-methoxyphenyl)methyl]-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 91160920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).