1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol

C30H43NO2 — CID 57390613

IUPAC1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol
SMILESCC(C)c1c(OCC(O)CNCc2ccccc2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C30H43NO2/c1-21(2)28-24-12-15-27-29(3,4)16-9-17-30(27,5)25(24)13-14-26(28)33-20-23(32)19-31-18-22-10-7-6-8-11-22/h6-8,10-11,13-14,21,23,27,31-32H,9,12,15-20H2,1-5H3/t23?,27-,30+/m0/s1
InChIKeyMWMMCUURYAJKBS-ZBAPEJEXSA-N
MW449.68 g/mol
LogP6.37
Rot. Bonds8

About 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol

1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol (PubChem CID 57390613) has the molecular formula C30H43NO2 and a molecular weight of 449.68 g/mol. Its IUPAC name is 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol.

Molecular Properties

Compound Name1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol
PubChem CID57390613
Molecular FormulaC30H43NO2
Molecular Weight449.68 g/mol
Exact Mass449.33
IUPAC Name1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol
SMILESCC(C)c1c(OCC(O)CNCc2ccccc2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C30H43NO2/c1-21(2)28-24-12-15-27-29(3,4)16-9-17-30(27,5)25(24)13-14-26(28)33-20-23(32)19-31-18-22-10-7-6-8-11-22/h6-8,10-11,13-14,21,23,27,31-32H,9,12,15-20H2,1-5H3/t23?,27-,30+/m0/s1
InChIKeyMWMMCUURYAJKBS-ZBAPEJEXSA-N
XLogP6.37
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol?
The IUPAC name of 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol (CID 57390613) is 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol.
What is the SMILES notation for 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol?
The canonical SMILES for 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol is CC(C)c1c(OCC(O)CNCc2ccccc2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol?
The InChIKey is MWMMCUURYAJKBS-ZBAPEJEXSA-N. The full InChI is InChI=1S/C30H43NO2/c1-21(2)28-24-12-15-27-29(3,4)16-9-17-30(27,5)25(24)13-14-26(28)33-20-23(32)19-31-18-22-10-7-6-8-11-22/h6-8,10-11,13-14,21,23,27,31-32H,9,12,15-20H2,1-5H3/t23?,27-,30+/m0/s1.
What are the key properties of 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol?
1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol has a molecular weight of 449.68 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(benzylamino)propan-2-ol is sourced from PubChem (CID 57390613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).