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

C31H43NO4 — CID 129067135

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(OCCO)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C31H43NO4/c1-19-20-7-8-23-29(4,21(20)17-22(34)25(19)36-16-15-33)12-14-31(6)24-18-28(3,26(32)35)10-9-27(24,2)11-13-30(23,31)5/h7-8,17,24,33H,9-16,18H2,1-6H3,(H2,32,35)/t24-,27-,28-,29+,30-,31+/m1/s1
InChIKeyXIKVVINWMQVQGB-ZRCCSVPJSA-N
MW493.69 g/mol
LogP5.55
Rot. Bonds4

About (2R,4aS,6aR,6aS,14aS,14bR)-10-(2-hydroxyethoxy)-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)-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 129067135) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-(2-hydroxyethoxy)-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)-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID129067135
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(OCCO)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C31H43NO4/c1-19-20-7-8-23-29(4,21(20)17-22(34)25(19)36-16-15-33)12-14-31(6)24-18-28(3,26(32)35)10-9-27(24,2)11-13-30(23,31)5/h7-8,17,24,33H,9-16,18H2,1-6H3,(H2,32,35)/t24-,27-,28-,29+,30-,31+/m1/s1
InChIKeyXIKVVINWMQVQGB-ZRCCSVPJSA-N
XLogP5.55
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-10-(2-hydroxyethoxy)-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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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-(2-hydroxyethoxy)-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)-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 129067135) is (2R,4aS,6aR,6aS,14aS,14bR)-10-(2-hydroxyethoxy)-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)-10-(2-hydroxyethoxy)-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)-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is CC1=C(OCCO)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(N)=O)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10-(2-hydroxyethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is XIKVVINWMQVQGB-ZRCCSVPJSA-N. The full InChI is InChI=1S/C31H43NO4/c1-19-20-7-8-23-29(4,21(20)17-22(34)25(19)36-16-15-33)12-14-31(6)24-18-28(3,26(32)35)10-9-27(24,2)11-13-30(23,31)5/h7-8,17,24,33H,9-16,18H2,1-6H3,(H2,32,35)/t24-,27-,28-,29+,30-,31+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-(2-hydroxyethoxy)-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)-10-(2-hydroxyethoxy)-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 493.69 g/mol, XLogP of 5.55, 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-(2-hydroxyethoxy)-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 129067135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).