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

C46H67NO2 — CID 15908356

IUPAC1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine
SMILESCNC[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)C[C@@](C)(OCc6ccccc6)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C46H67NO2/c1-40(2)28-36-35-20-21-38-41(3)24-23-39(48-29-33-16-12-10-13-17-33)42(4,32-47-9)37(41)22-25-45(38,7)43(35,5)26-27-44(36,6)46(8,31-40)49-30-34-18-14-11-15-19-34/h10-20,36-39,47H,21-32H2,1-9H3/t36-,37-,38-,39+,41+,42-,43-,44-,45-,46-/m1/s1
InChIKeyKTEKCAQQEDGABU-SDJGHLCYSA-N
MW666.05 g/mol
LogP11.18
Rot. Bonds8

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

1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine (PubChem CID 15908356) has the molecular formula C46H67NO2 and a molecular weight of 666.05 g/mol. Its IUPAC name is 1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine
PubChem CID15908356
Molecular FormulaC46H67NO2
Molecular Weight666.05 g/mol
Exact Mass665.52
IUPAC Name1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine
SMILESCNC[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)C[C@@](C)(OCc6ccccc6)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C46H67NO2/c1-40(2)28-36-35-20-21-38-41(3)24-23-39(48-29-33-16-12-10-13-17-33)42(4,32-47-9)37(41)22-25-45(38,7)43(35,5)26-27-44(36,6)46(8,31-40)49-30-34-18-14-11-15-19-34/h10-20,36-39,47H,21-32H2,1-9H3/t36-,37-,38-,39+,41+,42-,43-,44-,45-,46-/m1/s1
InChIKeyKTEKCAQQEDGABU-SDJGHLCYSA-N
XLogP11.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.05
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine (CID 15908356) is 1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine is CNC[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5CC(C)(C)C[C@@](C)(OCc6ccccc6)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine?
The InChIKey is KTEKCAQQEDGABU-SDJGHLCYSA-N. The full InChI is InChI=1S/C46H67NO2/c1-40(2)28-36-35-20-21-38-41(3)24-23-39(48-29-33-16-12-10-13-17-33)42(4,32-47-9)37(41)22-25-45(38,7)43(35,5)26-27-44(36,6)46(8,31-40)49-30-34-18-14-11-15-19-34/h10-20,36-39,47H,21-32H2,1-9H3/t36-,37-,38-,39+,41+,42-,43-,44-,45-,46-/m1/s1.
What are the key properties of 1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine?
1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine has a molecular weight of 666.05 g/mol, XLogP of 11.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4,6a,6b,8a,9,11,11,14b-octamethyl-3,9-bis(phenylmethoxy)-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-4-yl]-N-methylmethanamine is sourced from PubChem (CID 15908356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).