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

C32H41NO2 — CID 118717410

IUPAC[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate
SMILESCC(C)c1cc2c(cc1OC(=O)CCCc1c[nH]c3ccccc13)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C32H41NO2/c1-21(2)25-18-22-14-15-29-31(3,4)16-9-17-32(29,5)26(22)19-28(25)35-30(34)13-8-10-23-20-33-27-12-7-6-11-24(23)27/h6-7,11-12,18-21,29,33H,8-10,13-17H2,1-5H3/t29-,32+/m0/s1
InChIKeyCKLGFWKLXJGKDY-BHDXBOSCSA-N
MW471.69 g/mol
LogP8.25
Rot. Bonds6

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

[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate (PubChem CID 118717410) has the molecular formula C32H41NO2 and a molecular weight of 471.69 g/mol. Its IUPAC name is [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate
PubChem CID118717410
Molecular FormulaC32H41NO2
Molecular Weight471.69 g/mol
Exact Mass471.31
IUPAC Name[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate
SMILESCC(C)c1cc2c(cc1OC(=O)CCCc1c[nH]c3ccccc13)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C32H41NO2/c1-21(2)25-18-22-14-15-29-31(3,4)16-9-17-32(29,5)26(22)19-28(25)35-30(34)13-8-10-23-20-33-27-12-7-6-11-24(23)27/h6-7,11-12,18-21,29,33H,8-10,13-17H2,1-5H3/t29-,32+/m0/s1
InChIKeyCKLGFWKLXJGKDY-BHDXBOSCSA-N
XLogP8.25
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate (CID 118717410) is [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate is CC(C)c1cc2c(cc1OC(=O)CCCc1c[nH]c3ccccc13)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is CKLGFWKLXJGKDY-BHDXBOSCSA-N. The full InChI is InChI=1S/C32H41NO2/c1-21(2)25-18-22-14-15-29-31(3,4)16-9-17-32(29,5)26(22)19-28(25)35-30(34)13-8-10-23-20-33-27-12-7-6-11-24(23)27/h6-7,11-12,18-21,29,33H,8-10,13-17H2,1-5H3/t29-,32+/m0/s1.
What are the key properties of [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate?
[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 471.69 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 118717410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).