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

C33H48N2O2 — CID 57395910

IUPAC1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESCC(C)c1c(OCC(O)CN2CCN(c3ccccc3)CC2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C33H48N2O2/c1-24(2)31-27-12-15-30-32(3,4)16-9-17-33(30,5)28(27)13-14-29(31)37-23-26(36)22-34-18-20-35(21-19-34)25-10-7-6-8-11-25/h6-8,10-11,13-14,24,26,30,36H,9,12,15-23H2,1-5H3/t26?,30-,33+/m0/s1
InChIKeyNMPLROITLQYWAS-IAQFZBRUSA-N
MW504.76 g/mol
LogP6.40
Rot. Bonds7

About 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(4-phenylpiperazin-1-yl)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-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 57395910) has the molecular formula C33H48N2O2 and a molecular weight of 504.76 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-(4-phenylpiperazin-1-yl)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-(4-phenylpiperazin-1-yl)propan-2-ol
PubChem CID57395910
Molecular FormulaC33H48N2O2
Molecular Weight504.76 g/mol
Exact Mass504.37
IUPAC Name1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESCC(C)c1c(OCC(O)CN2CCN(c3ccccc3)CC2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C33H48N2O2/c1-24(2)31-27-12-15-30-32(3,4)16-9-17-33(30,5)28(27)13-14-29(31)37-23-26(36)22-34-18-20-35(21-19-34)25-10-7-6-8-11-25/h6-8,10-11,13-14,24,26,30,36H,9,12,15-23H2,1-5H3/t26?,30-,33+/m0/s1
InChIKeyNMPLROITLQYWAS-IAQFZBRUSA-N
XLogP6.40
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(4-phenylpiperazin-1-yl)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-(4-phenylpiperazin-1-yl)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-(4-phenylpiperazin-1-yl)propan-2-ol (CID 57395910) is 1-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-3-(4-phenylpiperazin-1-yl)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-(4-phenylpiperazin-1-yl)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-(4-phenylpiperazin-1-yl)propan-2-ol is CC(C)c1c(OCC(O)CN2CCN(c3ccccc3)CC2)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-(4-phenylpiperazin-1-yl)propan-2-ol?
The InChIKey is NMPLROITLQYWAS-IAQFZBRUSA-N. The full InChI is InChI=1S/C33H48N2O2/c1-24(2)31-27-12-15-30-32(3,4)16-9-17-33(30,5)28(27)13-14-29(31)37-23-26(36)22-34-18-20-35(21-19-34)25-10-7-6-8-11-25/h6-8,10-11,13-14,24,26,30,36H,9,12,15-23H2,1-5H3/t26?,30-,33+/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-(4-phenylpiperazin-1-yl)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-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 504.76 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(4-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 57395910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).