1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine

C45H65NO2 — CID 20696470

IUPAC1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine
SMILESCNC[C@@]1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)C[C@@H](OCc6ccccc6)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C45H65NO2/c1-40(2)27-35-34-19-20-37-42(4)23-22-38(47-29-32-15-11-9-12-16-32)43(5,31-46-8)36(42)21-24-45(37,7)44(34,6)26-25-41(35,3)39(28-40)48-30-33-17-13-10-14-18-33/h9-19,35-39,46H,20-31H2,1-8H3/t35-,36?,37-,38+,39-,41-,42+,43+,44-,45-/m1/s1
InChIKeyJJIHVVONAAPWFW-LRXCRKIWSA-N
MW652.02 g/mol
LogP10.79
Rot. Bonds8

About 1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine

1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine (PubChem CID 20696470) has the molecular formula C45H65NO2 and a molecular weight of 652.02 g/mol. Its IUPAC name is 1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine
PubChem CID20696470
Molecular FormulaC45H65NO2
Molecular Weight652.02 g/mol
Exact Mass651.50
IUPAC Name1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine
SMILESCNC[C@@]1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)C[C@@H](OCc6ccccc6)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C45H65NO2/c1-40(2)27-35-34-19-20-37-42(4)23-22-38(47-29-32-15-11-9-12-16-32)43(5,31-46-8)36(42)21-24-45(37,7)44(34,6)26-25-41(35,3)39(28-40)48-30-33-17-13-10-14-18-33/h9-19,35-39,46H,20-31H2,1-8H3/t35-,36?,37-,38+,39-,41-,42+,43+,44-,45-/m1/s1
InChIKeyJJIHVVONAAPWFW-LRXCRKIWSA-N
XLogP10.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.02
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine (CID 20696470) is 1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine is CNC[C@@]1(C)C2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)C[C@@H](OCc6ccccc6)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine?
The InChIKey is JJIHVVONAAPWFW-LRXCRKIWSA-N. The full InChI is InChI=1S/C45H65NO2/c1-40(2)27-35-34-19-20-37-42(4)23-22-38(47-29-32-15-11-9-12-16-32)43(5,31-46-8)36(42)21-24-45(37,7)44(34,6)26-25-41(35,3)39(28-40)48-30-33-17-13-10-14-18-33/h9-19,35-39,46H,20-31H2,1-8H3/t35-,36?,37-,38+,39-,41-,42+,43+,44-,45-/m1/s1.
What are the key properties of 1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine?
1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine has a molecular weight of 652.02 g/mol, XLogP of 10.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,11,11,14b-heptamethyl-3,9-bis(phenylmethoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]-N-methylmethanamine is sourced from PubChem (CID 20696470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).