(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

C37H53N3O5 — CID 73387678

IUPAC(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(C(=O)NCCN6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H53N3O5/c1-31(2)25-8-9-35(6)26(34(25,5)21-24(23-38)29(31)42)20-28(41)37(44)27-22-33(4,11-10-32(27,3)12-13-36(35,37)7)30(43)39-14-15-40-16-18-45-19-17-40/h20-21,25,27,44H,8-19,22H2,1-7H3,(H,39,43)/t25-,27+,32+,33-,34-,35+,36-,37+/m0/s1
InChIKeyNDQPAJDCVYDYRF-SPYCNQHCSA-N
MW619.85 g/mol
LogP4.77
Rot. Bonds4

About (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide

(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (PubChem CID 73387678) has the molecular formula C37H53N3O5 and a molecular weight of 619.85 g/mol. Its IUPAC name is (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
PubChem CID73387678
Molecular FormulaC37H53N3O5
Molecular Weight619.85 g/mol
Exact Mass619.40
IUPAC Name(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(C(=O)NCCN6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H53N3O5/c1-31(2)25-8-9-35(6)26(34(25,5)21-24(23-38)29(31)42)20-28(41)37(44)27-22-33(4,11-10-32(27,3)12-13-36(35,37)7)30(43)39-14-15-40-16-18-45-19-17-40/h20-21,25,27,44H,8-19,22H2,1-7H3,(H,39,43)/t25-,27+,32+,33-,34-,35+,36-,37+/m0/s1
InChIKeyNDQPAJDCVYDYRF-SPYCNQHCSA-N
XLogP4.77
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.85
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The IUPAC name of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide (CID 73387678) is (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(C(=O)NCCN6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
The InChIKey is NDQPAJDCVYDYRF-SPYCNQHCSA-N. The full InChI is InChI=1S/C37H53N3O5/c1-31(2)25-8-9-35(6)26(34(25,5)21-24(23-38)29(31)42)20-28(41)37(44)27-22-33(4,11-10-32(27,3)12-13-36(35,37)7)30(43)39-14-15-40-16-18-45-19-17-40/h20-21,25,27,44H,8-19,22H2,1-7H3,(H,39,43)/t25-,27+,32+,33-,34-,35+,36-,37+/m0/s1.
What are the key properties of (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide?
(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide has a molecular weight of 619.85 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-N-(2-morpholin-4-ylethyl)-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 73387678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).