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

C36H52N2O3 — CID 134154032

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCN4CCCCC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H52N2O3/c1-24-25-10-11-28-34(4,26(25)22-27(39)30(24)40)15-17-36(6)29-23-33(3,13-12-32(29,2)14-16-35(28,36)5)31(41)37-18-21-38-19-8-7-9-20-38/h10-11,22,29,40H,7-9,12-21,23H2,1-6H3,(H,37,41)/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyAMLLISBRXNRLSF-WFVGHVPHSA-N
MW560.82 g/mol
LogP7.22
Rot. Bonds4

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

(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 134154032) has the molecular formula C36H52N2O3 and a molecular weight of 560.82 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID134154032
Molecular FormulaC36H52N2O3
Molecular Weight560.82 g/mol
Exact Mass560.40
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCN4CCCCC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H52N2O3/c1-24-25-10-11-28-34(4,26(25)22-27(39)30(24)40)15-17-36(6)29-23-33(3,13-12-32(29,2)14-16-35(28,36)5)31(41)37-18-21-38-19-8-7-9-20-38/h10-11,22,29,40H,7-9,12-21,23H2,1-6H3,(H,37,41)/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyAMLLISBRXNRLSF-WFVGHVPHSA-N
XLogP7.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N-isopropyl-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197171
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-(pyrrolidine-1-carbonyl)-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 25197277
CID 25197280
CID 25197280
(2R,4aS,6aR,6aS,14aS,14bR)-N-ethyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 46184627
CID 101873658
CID 101873658
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N-(2-hydroxyethyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 118734726
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N-(1-hydroxypropyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 118734727
(2R,4aS,6aR,6aS,14aS,14bR)-N-butyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 118734728
(6aS,6bS,8aS,11R,12aR,14aR)-11-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 118734731
(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(diethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 134140787
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 134143251
(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 134144319

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 134154032) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-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-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCN4CCCCC4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is AMLLISBRXNRLSF-WFVGHVPHSA-N. The full InChI is InChI=1S/C36H52N2O3/c1-24-25-10-11-28-34(4,26(25)22-27(39)30(24)40)15-17-36(6)29-23-33(3,13-12-32(29,2)14-16-35(28,36)5)31(41)37-18-21-38-19-8-7-9-20-38/h10-11,22,29,40H,7-9,12-21,23H2,1-6H3,(H,37,41)/t29-,32-,33-,34+,35-,36+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 560.82 g/mol, XLogP of 7.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-(2-piperidin-1-ylethyl)-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 134154032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).