(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

C37H56N2O3 — CID 134145764

IUPAC(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
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCN(C(C)C)C(C)C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H56N2O3/c1-23(2)39(24(3)4)20-19-38-32(42)34(7)14-13-33(6)15-17-36(9)29-12-11-26-25(5)31(41)28(40)21-27(26)35(29,8)16-18-37(36,10)30(33)22-34/h11-12,21,23-24,30,41H,13-20,22H2,1-10H3,(H,38,42)/t30-,33-,34-,35+,36-,37+/m1/s1
InChIKeyDFOXDAIWMLZPLA-SUNMMQDUSA-N
MW576.87 g/mol
LogP7.85
Rot. Bonds6

About (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

(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 (PubChem CID 134145764) has the molecular formula C37H56N2O3 and a molecular weight of 576.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134145764
Molecular FormulaC37H56N2O3
Molecular Weight576.87 g/mol
Exact Mass576.43
IUPAC Name(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
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCN(C(C)C)C(C)C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C37H56N2O3/c1-23(2)39(24(3)4)20-19-38-32(42)34(7)14-13-33(6)15-17-36(9)29-12-11-26-25(5)31(41)28(40)21-27(26)35(29,8)16-18-37(36,10)30(33)22-34/h11-12,21,23-24,30,41H,13-20,22H2,1-10H3,(H,38,42)/t30-,33-,34-,35+,36-,37+/m1/s1
InChIKeyDFOXDAIWMLZPLA-SUNMMQDUSA-N
XLogP7.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCN(C(C)C)C(C)C)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is DFOXDAIWMLZPLA-SUNMMQDUSA-N. The full InChI is InChI=1S/C37H56N2O3/c1-23(2)39(24(3)4)20-19-38-32(42)34(7)14-13-33(6)15-17-36(9)29-12-11-26-25(5)31(41)28(40)21-27(26)35(29,8)16-18-37(36,10)30(33)22-34/h11-12,21,23-24,30,41H,13-20,22H2,1-10H3,(H,38,42)/t30-,33-,34-,35+,36-,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 576.87 g/mol, XLogP of 7.85, 6 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)-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 is sourced from PubChem (CID 134145764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).