(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

C32H45NO4 — CID 118734727

IUPAC(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
SMILESCCC(O)NC(=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/C32H45NO4/c1-8-25(35)33-27(37)29(4)12-11-28(3)13-15-31(6)23-10-9-20-19(2)26(36)22(34)17-21(20)30(23,5)14-16-32(31,7)24(28)18-29/h9-10,17,24-25,35-36H,8,11-16,18H2,1-7H3,(H,33,37)/t24-,25?,28-,29-,30+,31-,32+/m1/s1
InChIKeySMKSYSDKVWGHQH-XRFBZDAOSA-N
MW507.72 g/mol
LogP6.46
Rot. Bonds3

About (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

(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 (PubChem CID 118734727) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118734727
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name(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
SMILESCCC(O)NC(=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/C32H45NO4/c1-8-25(35)33-27(37)29(4)12-11-28(3)13-15-31(6)23-10-9-20-19(2)26(36)22(34)17-21(20)30(23,5)14-16-32(31,7)24(28)18-29/h9-10,17,24-25,35-36H,8,11-16,18H2,1-7H3,(H,33,37)/t24-,25?,28-,29-,30+,31-,32+/m1/s1
InChIKeySMKSYSDKVWGHQH-XRFBZDAOSA-N
XLogP6.46
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(O)NC(=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-(1-hydroxypropyl)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is SMKSYSDKVWGHQH-XRFBZDAOSA-N. The full InChI is InChI=1S/C32H45NO4/c1-8-25(35)33-27(37)29(4)12-11-28(3)13-15-31(6)23-10-9-20-19(2)26(36)22(34)17-21(20)30(23,5)14-16-32(31,7)24(28)18-29/h9-10,17,24-25,35-36H,8,11-16,18H2,1-7H3,(H,33,37)/t24-,25?,28-,29-,30+,31-,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 507.72 g/mol, XLogP of 6.46, 3 rotatable bonds, 3 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-N-(1-hydroxypropyl)-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 118734727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).