(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

C33H47NO3 — CID 118734728

IUPAC(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
SMILESCCCCNC(=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/C33H47NO3/c1-8-9-18-34-28(37)30(4)13-12-29(3)14-16-32(6)25-11-10-22-21(2)27(36)24(35)19-23(22)31(25,5)15-17-33(32,7)26(29)20-30/h10-11,19,26,36H,8-9,12-18,20H2,1-7H3,(H,34,37)/t26-,29-,30-,31+,32-,33+/m1/s1
InChIKeyFAPMCLDBUPZHLM-CDKFMWKUSA-N
MW505.74 g/mol
LogP7.53
Rot. Bonds4

About (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

(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 (PubChem CID 118734728) has the molecular formula C33H47NO3 and a molecular weight of 505.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118734728
Molecular FormulaC33H47NO3
Molecular Weight505.74 g/mol
Exact Mass505.36
IUPAC Name(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
SMILESCCCCNC(=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/C33H47NO3/c1-8-9-18-34-28(37)30(4)13-12-29(3)14-16-32(6)25-11-10-22-21(2)27(36)24(35)19-23(22)31(25,5)15-17-33(32,7)26(29)20-30/h10-11,19,26,36H,8-9,12-18,20H2,1-7H3,(H,34,37)/t26-,29-,30-,31+,32-,33+/m1/s1
InChIKeyFAPMCLDBUPZHLM-CDKFMWKUSA-N
XLogP7.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 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
(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
(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[di(propan-2-yl)amino]ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 134145764

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCNC(=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)-N-butyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is FAPMCLDBUPZHLM-CDKFMWKUSA-N. The full InChI is InChI=1S/C33H47NO3/c1-8-9-18-34-28(37)30(4)13-12-29(3)14-16-32(6)25-11-10-22-21(2)27(36)24(35)19-23(22)31(25,5)15-17-33(32,7)26(29)20-30/h10-11,19,26,36H,8-9,12-18,20H2,1-7H3,(H,34,37)/t26-,29-,30-,31+,32-,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.74 g/mol, XLogP of 7.53, 4 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)-N-butyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 118734728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).