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

C40H49ClN2O4 — CID 155568034

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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)NCCNC(=O)/C=C/c4ccc(Cl)cc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C40H49ClN2O4/c1-25-28-12-13-31-38(4,29(28)23-30(44)34(25)46)18-20-40(6)32-24-37(3,16-15-36(32,2)17-19-39(31,40)5)35(47)43-22-21-42-33(45)14-9-26-7-10-27(41)11-8-26/h7-14,23,32,46H,15-22,24H2,1-6H3,(H,42,45)(H,43,47)/b14-9+/t32-,36-,37-,38+,39-,40+/m1/s1
InChIKeyVGKWHHKHODFFRH-DOBNMXQLSA-N
MW657.30 g/mol
LogP8.21
Rot. Bonds6

About (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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 155568034) has the molecular formula C40H49ClN2O4 and a molecular weight of 657.30 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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 CID155568034
Molecular FormulaC40H49ClN2O4
Molecular Weight657.30 g/mol
Exact Mass656.34
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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)NCCNC(=O)/C=C/c4ccc(Cl)cc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C40H49ClN2O4/c1-25-28-12-13-31-38(4,29(28)23-30(44)34(25)46)18-20-40(6)32-24-37(3,16-15-36(32,2)17-19-39(31,40)5)35(47)43-22-21-42-33(45)14-9-26-7-10-27(41)11-8-26/h7-14,23,32,46H,15-22,24H2,1-6H3,(H,42,45)(H,43,47)/b14-9+/t32-,36-,37-,38+,39-,40+/m1/s1
InChIKeyVGKWHHKHODFFRH-DOBNMXQLSA-N
XLogP8.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.30
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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 155568034) is (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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)NCCNC(=O)/C=C/c4ccc(Cl)cc4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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 VGKWHHKHODFFRH-DOBNMXQLSA-N. The full InChI is InChI=1S/C40H49ClN2O4/c1-25-28-12-13-31-38(4,29(28)23-30(44)34(25)46)18-20-40(6)32-24-37(3,16-15-36(32,2)17-19-39(31,40)5)35(47)43-22-21-42-33(45)14-9-26-7-10-27(41)11-8-26/h7-14,23,32,46H,15-22,24H2,1-6H3,(H,42,45)(H,43,47)/b14-9+/t32-,36-,37-,38+,39-,40+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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 657.30 g/mol, XLogP of 8.21, 6 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)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]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 155568034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).