N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine

C26H41N2O3P — CID 135048535

IUPACN-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
SMILESCOc1ccc2c(c1)CC[C@H]1[C@@]2(C)CC[C@@]2(C)C(OP(=O)(N(C)C)N(C)C)=CCC[C@]12C
InChIInChI=1S/C26H41N2O3P/c1-24-16-17-26(3)23(31-32(29,27(4)5)28(6)7)10-9-15-25(26,2)22(24)14-11-19-18-20(30-8)12-13-21(19)24/h10,12-13,18,22H,9,11,14-17H2,1-8H3/t22-,24-,25+,26-/m0/s1
InChIKeyPUGPPTRMZFFWKL-MNPUUQGPSA-N
MW460.60 g/mol
LogP6.25
Rot. Bonds5

About N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine

N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine (PubChem CID 135048535) has the molecular formula C26H41N2O3P and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
PubChem CID135048535
Molecular FormulaC26H41N2O3P
Molecular Weight460.60 g/mol
Exact Mass460.29
IUPAC NameN-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
SMILESCOc1ccc2c(c1)CC[C@H]1[C@@]2(C)CC[C@@]2(C)C(OP(=O)(N(C)C)N(C)C)=CCC[C@]12C
InChIInChI=1S/C26H41N2O3P/c1-24-16-17-26(3)23(31-32(29,27(4)5)28(6)7)10-9-15-25(26,2)22(24)14-11-19-18-20(30-8)12-13-21(19)24/h10,12-13,18,22H,9,11,14-17H2,1-8H3/t22-,24-,25+,26-/m0/s1
InChIKeyPUGPPTRMZFFWKL-MNPUUQGPSA-N
XLogP6.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-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 N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?
The IUPAC name of N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine (CID 135048535) is N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine.
What is the SMILES notation for N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?
The canonical SMILES for N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine is COc1ccc2c(c1)CC[C@H]1[C@@]2(C)CC[C@@]2(C)C(OP(=O)(N(C)C)N(C)C)=CCC[C@]12C.
What is the InChIKey of N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?
The InChIKey is PUGPPTRMZFFWKL-MNPUUQGPSA-N. The full InChI is InChI=1S/C26H41N2O3P/c1-24-16-17-26(3)23(31-32(29,27(4)5)28(6)7)10-9-15-25(26,2)22(24)14-11-19-18-20(30-8)12-13-21(19)24/h10,12-13,18,22H,9,11,14-17H2,1-8H3/t22-,24-,25+,26-/m0/s1.
What are the key properties of N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?
N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine has a molecular weight of 460.60 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aR,4bS,10bR,12aR)-8-methoxy-4a,10b,12a-trimethyl-4,4b,5,6,11,12-hexahydro-3H-chrysen-1-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine is sourced from PubChem (CID 135048535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).