N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide

C32H54ClNO — CID 68515100

IUPACN-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(NC(=O)CCl)CC(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C32H54ClNO/c1-27(2)13-14-29(5)15-16-31(7)22(23(29)19-27)9-10-25-30(6)18-21(34-26(35)20-33)17-28(3,4)24(30)11-12-32(25,31)8/h21-25H,9-20H2,1-8H3,(H,34,35)/t21?,22-,23-,24?,25-,29-,30+,31-,32-/m1/s1
InChIKeyPLPBBODMIWFCDW-BJACNITOSA-N
MW504.24 g/mol
LogP8.61
Rot. Bonds2

About N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide

N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide (PubChem CID 68515100) has the molecular formula C32H54ClNO and a molecular weight of 504.24 g/mol. Its IUPAC name is N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide
PubChem CID68515100
Molecular FormulaC32H54ClNO
Molecular Weight504.24 g/mol
Exact Mass503.39
IUPAC NameN-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(NC(=O)CCl)CC(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C32H54ClNO/c1-27(2)13-14-29(5)15-16-31(7)22(23(29)19-27)9-10-25-30(6)18-21(34-26(35)20-33)17-28(3,4)24(30)11-12-32(25,31)8/h21-25H,9-20H2,1-8H3,(H,34,35)/t21?,22-,23-,24?,25-,29-,30+,31-,32-/m1/s1
InChIKeyPLPBBODMIWFCDW-BJACNITOSA-N
XLogP8.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.24
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide?
The IUPAC name of N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide (CID 68515100) is N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide.
What is the SMILES notation for N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide?
The canonical SMILES for N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide is CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(NC(=O)CCl)CC(C)(C)C5CC[C@]43C)[C@H]2C1.
What is the InChIKey of N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide?
The InChIKey is PLPBBODMIWFCDW-BJACNITOSA-N. The full InChI is InChI=1S/C32H54ClNO/c1-27(2)13-14-29(5)15-16-31(7)22(23(29)19-27)9-10-25-30(6)18-21(34-26(35)20-33)17-28(3,4)24(30)11-12-32(25,31)8/h21-25H,9-20H2,1-8H3,(H,34,35)/t21?,22-,23-,24?,25-,29-,30+,31-,32-/m1/s1.
What are the key properties of N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide?
N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide has a molecular weight of 504.24 g/mol, XLogP of 8.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-2-yl]-2-chloroacetamide is sourced from PubChem (CID 68515100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).