(2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one

C36H50ClNO — CID 164889115

IUPAC(2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one
SMILESCC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)C/C(=C/c6cccnc6)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCl)CC1
InChIInChI=1S/C36H50ClNO/c1-31(2)14-16-36(23-37)17-15-34(6)26(27(36)21-31)10-11-29-33(5)20-25(19-24-9-8-18-38-22-24)30(39)32(3,4)28(33)12-13-35(29,34)7/h8-9,18-19,21-22,26,28-29H,10-17,20,23H2,1-7H3/b25-19-/t26-,28+,29-,33+,34-,35-,36-/m1/s1
InChIKeyMBTQAMXCQIOLNX-YQVVKSAZSA-N
MW548.26 g/mol
LogP9.68
Rot. Bonds2

About (2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one

(2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one (PubChem CID 164889115) has the molecular formula C36H50ClNO and a molecular weight of 548.26 g/mol. Its IUPAC name is (2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one.

Molecular Properties

Compound Name(2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one
PubChem CID164889115
Molecular FormulaC36H50ClNO
Molecular Weight548.26 g/mol
Exact Mass547.36
IUPAC Name(2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one
SMILESCC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)C/C(=C/c6cccnc6)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCl)CC1
InChIInChI=1S/C36H50ClNO/c1-31(2)14-16-36(23-37)17-15-34(6)26(27(36)21-31)10-11-29-33(5)20-25(19-24-9-8-18-38-22-24)30(39)32(3,4)28(33)12-13-35(29,34)7/h8-9,18-19,21-22,26,28-29H,10-17,20,23H2,1-7H3/b25-19-/t26-,28+,29-,33+,34-,35-,36-/m1/s1
InChIKeyMBTQAMXCQIOLNX-YQVVKSAZSA-N
XLogP9.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.26
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one?
The IUPAC name of (2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one (CID 164889115) is (2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one.
What is the SMILES notation for (2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one?
The canonical SMILES for (2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one is CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)C/C(=C/c6cccnc6)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCl)CC1.
What is the InChIKey of (2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one?
The InChIKey is MBTQAMXCQIOLNX-YQVVKSAZSA-N. The full InChI is InChI=1S/C36H50ClNO/c1-31(2)14-16-36(23-37)17-15-34(6)26(27(36)21-31)10-11-29-33(5)20-25(19-24-9-8-18-38-22-24)30(39)32(3,4)28(33)12-13-35(29,34)7/h8-9,18-19,21-22,26,28-29H,10-17,20,23H2,1-7H3/b25-19-/t26-,28+,29-,33+,34-,35-,36-/m1/s1.
What are the key properties of (2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one?
(2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one has a molecular weight of 548.26 g/mol, XLogP of 9.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-(chloromethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2-(pyridin-3-ylmethylidene)-1,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydropicen-3-one is sourced from PubChem (CID 164889115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).