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

C31H39NO4 — CID 57399360

IUPAC2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione
SMILESCC(C)c1c(OCC(O)CN2C(=O)c3ccccc3C2=O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C31H39NO4/c1-19(2)27-23-11-14-26-30(3,4)15-8-16-31(26,5)24(23)12-13-25(27)36-18-20(33)17-32-28(34)21-9-6-7-10-22(21)29(32)35/h6-7,9-10,12-13,19-20,26,33H,8,11,14-18H2,1-5H3/t20?,26-,31+/m0/s1
InChIKeySDEPBMNLTHANHE-HNFXXBQPSA-N
MW489.66 g/mol
LogP5.88
Rot. Bonds6

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

2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 57399360) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione
PubChem CID57399360
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione
SMILESCC(C)c1c(OCC(O)CN2C(=O)c3ccccc3C2=O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C31H39NO4/c1-19(2)27-23-11-14-26-30(3,4)15-8-16-31(26,5)24(23)12-13-25(27)36-18-20(33)17-32-28(34)21-9-6-7-10-22(21)29(32)35/h6-7,9-10,12-13,19-20,26,33H,8,11,14-18H2,1-5H3/t20?,26-,31+/m0/s1
InChIKeySDEPBMNLTHANHE-HNFXXBQPSA-N
XLogP5.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione (CID 57399360) is 2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione is CC(C)c1c(OCC(O)CN2C(=O)c3ccccc3C2=O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of 2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is SDEPBMNLTHANHE-HNFXXBQPSA-N. The full InChI is InChI=1S/C31H39NO4/c1-19(2)27-23-11-14-26-30(3,4)15-8-16-31(26,5)24(23)12-13-25(27)36-18-20(33)17-32-28(34)21-9-6-7-10-22(21)29(32)35/h6-7,9-10,12-13,19-20,26,33H,8,11,14-18H2,1-5H3/t20?,26-,31+/m0/s1.
What are the key properties of 2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione?
2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 489.66 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 57399360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).