3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol

C28H41NO2 — CID 162958882

IUPAC3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol
SMILESC[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H](O)[C@H](C)[C@]3(C)CC[C@@H]2[C@@]1(C)Cc1c[nH]c2cc(O)ccc12
InChIInChI=1S/C28H41NO2/c1-17-10-12-27(4)24-9-8-23(31)18(2)26(24,3)13-11-25(27)28(17,5)15-19-16-29-22-14-20(30)6-7-21(19)22/h6-7,14,16-18,23-25,29-31H,8-13,15H2,1-5H3/t17-,18+,23+,24+,25+,26+,27+,28+/m1/s1
InChIKeyNWKNHNUJGTXAFZ-COFICUORSA-N
MW423.64 g/mol
LogP6.68
Rot. Bonds2

About 3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol

3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol (PubChem CID 162958882) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is 3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol.

Molecular Properties

Compound Name3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol
PubChem CID162958882
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC Name3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol
SMILESC[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H](O)[C@H](C)[C@]3(C)CC[C@@H]2[C@@]1(C)Cc1c[nH]c2cc(O)ccc12
InChIInChI=1S/C28H41NO2/c1-17-10-12-27(4)24-9-8-23(31)18(2)26(24,3)13-11-25(27)28(17,5)15-19-16-29-22-14-20(30)6-7-21(19)22/h6-7,14,16-18,23-25,29-31H,8-13,15H2,1-5H3/t17-,18+,23+,24+,25+,26+,27+,28+/m1/s1
InChIKeyNWKNHNUJGTXAFZ-COFICUORSA-N
XLogP6.68
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol?
The IUPAC name of 3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol (CID 162958882) is 3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol.
What is the SMILES notation for 3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol?
The canonical SMILES for 3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol is C[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H](O)[C@H](C)[C@]3(C)CC[C@@H]2[C@@]1(C)Cc1c[nH]c2cc(O)ccc12.
What is the InChIKey of 3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol?
The InChIKey is NWKNHNUJGTXAFZ-COFICUORSA-N. The full InChI is InChI=1S/C28H41NO2/c1-17-10-12-27(4)24-9-8-23(31)18(2)26(24,3)13-11-25(27)28(17,5)15-19-16-29-22-14-20(30)6-7-21(19)22/h6-7,14,16-18,23-25,29-31H,8-13,15H2,1-5H3/t17-,18+,23+,24+,25+,26+,27+,28+/m1/s1.
What are the key properties of 3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol?
3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol has a molecular weight of 423.64 g/mol, XLogP of 6.68, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R,4aR,4bR,7S,8R,8aR,10aR)-7-hydroxy-1,2,4a,8,8a-pentamethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl]-1H-indol-6-ol is sourced from PubChem (CID 162958882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).