(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

C30H41NO3 — CID 25197280

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C30H41NO3/c1-18-19-8-9-22-28(4,20(19)16-21(32)24(18)33)13-15-30(6)23-17-27(3,25(34)31-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,33H,10-15,17H2,1-7H3,(H,31,34)/t23-,26-,27-,28+,29-,30+/m1/s1
InChIKeyZNFSSQAJGMMWBY-WXPPGMDDSA-N
MW463.66 g/mol
LogP6.36
Rot. Bonds1

About (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 25197280) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID25197280
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C30H41NO3/c1-18-19-8-9-22-28(4,20(19)16-21(32)24(18)33)13-15-30(6)23-17-27(3,25(34)31-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,33H,10-15,17H2,1-7H3,(H,31,34)/t23-,26-,27-,28+,29-,30+/m1/s1
InChIKeyZNFSSQAJGMMWBY-WXPPGMDDSA-N
XLogP6.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 25197280) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is CNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is ZNFSSQAJGMMWBY-WXPPGMDDSA-N. The full InChI is InChI=1S/C30H41NO3/c1-18-19-8-9-22-28(4,20(19)16-21(32)24(18)33)13-15-30(6)23-17-27(3,25(34)31-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,33H,10-15,17H2,1-7H3,(H,31,34)/t23-,26-,27-,28+,29-,30+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 463.66 g/mol, XLogP of 6.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,2,4a,6a,6a,9,14a-heptamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 25197280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).