(1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one

C28H39NO2 — CID 163025970

IUPAC(1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
SMILESC[C@@H]1CC[C@@]2(C)C3CCC(=O)[C@H](C)[C@@]3(C)CCC2[C@@]1(C)Cc1c[nH]c2cc(O)ccc12
InChIInChI=1S/C28H39NO2/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/h6-7,14,16-18,24-25,29-30H,8-13,15H2,1-5H3/t17-,18+,24?,25?,26-,27+,28+/m1/s1
InChIKeyQUXMSGOZWRNNMC-KJHABHJGSA-N
MW421.63 g/mol
LogP6.89
Rot. Bonds2

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

(1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one (PubChem CID 163025970) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is (1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one.

Molecular Properties

Compound Name(1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
PubChem CID163025970
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name(1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
SMILESC[C@@H]1CC[C@@]2(C)C3CCC(=O)[C@H](C)[C@@]3(C)CCC2[C@@]1(C)Cc1c[nH]c2cc(O)ccc12
InChIInChI=1S/C28H39NO2/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/h6-7,14,16-18,24-25,29-30H,8-13,15H2,1-5H3/t17-,18+,24?,25?,26-,27+,28+/m1/s1
InChIKeyQUXMSGOZWRNNMC-KJHABHJGSA-N
XLogP6.89
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one?
The IUPAC name of (1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one (CID 163025970) is (1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one.
What is the SMILES notation for (1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one?
The canonical SMILES for (1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one is C[C@@H]1CC[C@@]2(C)C3CCC(=O)[C@H](C)[C@@]3(C)CCC2[C@@]1(C)Cc1c[nH]c2cc(O)ccc12.
What is the InChIKey of (1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one?
The InChIKey is QUXMSGOZWRNNMC-KJHABHJGSA-N. The full InChI is InChI=1S/C28H39NO2/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/h6-7,14,16-18,24-25,29-30H,8-13,15H2,1-5H3/t17-,18+,24?,25?,26-,27+,28+/m1/s1.
What are the key properties of (1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one?
(1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one has a molecular weight of 421.63 g/mol, XLogP of 6.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4bR,7R,8S,10aS)-8-[(6-hydroxy-1H-indol-3-yl)methyl]-1,4b,7,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one is sourced from PubChem (CID 163025970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).