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

C36H53N3O3 — CID 134150289

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-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)NCCN4CCN(C)CC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H53N3O3/c1-24-25-8-9-28-34(4,26(25)22-27(40)30(24)41)13-15-36(6)29-23-33(3,11-10-32(29,2)12-14-35(28,36)5)31(42)37-16-17-39-20-18-38(7)19-21-39/h8-9,22,29,41H,10-21,23H2,1-7H3,(H,37,42)/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyAUHBBPFFPHASLO-WFVGHVPHSA-N
MW575.84 g/mol
LogP5.98
Rot. Bonds4

About (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-11-oxo-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-N-[2-(4-methylpiperazin-1-yl)ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 134150289) has the molecular formula C36H53N3O3 and a molecular weight of 575.84 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-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-2,4a,6a,6a,9,14a-hexamethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID134150289
Molecular FormulaC36H53N3O3
Molecular Weight575.84 g/mol
Exact Mass575.41
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-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)NCCN4CCN(C)CC4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H53N3O3/c1-24-25-8-9-28-34(4,26(25)22-27(40)30(24)41)13-15-36(6)29-23-33(3,11-10-32(29,2)12-14-35(28,36)5)31(42)37-16-17-39-20-18-38(7)19-21-39/h8-9,22,29,41H,10-21,23H2,1-7H3,(H,37,42)/t29-,32-,33-,34+,35-,36+/m1/s1
InChIKeyAUHBBPFFPHASLO-WFVGHVPHSA-N
XLogP5.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.84
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-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-2,4a,6a,6a,9,14a-hexamethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-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-2,4a,6a,6a,9,14a-hexamethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 134150289) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-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-2,4a,6a,6a,9,14a-hexamethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-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-2,4a,6a,6a,9,14a-hexamethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-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)NCCN4CCN(C)CC4)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-N-[2-(4-methylpiperazin-1-yl)ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is AUHBBPFFPHASLO-WFVGHVPHSA-N. The full InChI is InChI=1S/C36H53N3O3/c1-24-25-8-9-28-34(4,26(25)22-27(40)30(24)41)13-15-36(6)29-23-33(3,11-10-32(29,2)12-14-35(28,36)5)31(42)37-16-17-39-20-18-38(7)19-21-39/h8-9,22,29,41H,10-21,23H2,1-7H3,(H,37,42)/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-N-[2-(4-methylpiperazin-1-yl)ethyl]-11-oxo-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-N-[2-(4-methylpiperazin-1-yl)ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 575.84 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-N-[2-(4-methylpiperazin-1-yl)ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 134150289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).