(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

C21H32O2 — CID 11415828

IUPAC(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
SMILESCO[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)c2ccc(O)c(C(C)C)c21
InChIInChI=1S/C21H32O2/c1-13(2)18-15(22)9-8-14-19(18)16(23-6)12-17-20(3,4)10-7-11-21(14,17)5/h8-9,13,16-17,22H,7,10-12H2,1-6H3/t16-,17-,21+/m0/s1
InChIKeyKEZJULFFBNQVPA-XGHQBKJUSA-N
MW316.49 g/mol
LogP5.69
Rot. Bonds2

About (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol (PubChem CID 11415828) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
PubChem CID11415828
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
SMILESCO[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)c2ccc(O)c(C(C)C)c21
InChIInChI=1S/C21H32O2/c1-13(2)18-15(22)9-8-14-19(18)16(23-6)12-17-20(3,4)10-7-11-21(14,17)5/h8-9,13,16-17,22H,7,10-12H2,1-6H3/t16-,17-,21+/m0/s1
InChIKeyKEZJULFFBNQVPA-XGHQBKJUSA-N
XLogP5.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The IUPAC name of (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol (CID 11415828) is (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol.
What is the SMILES notation for (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The canonical SMILES for (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol is CO[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)c2ccc(O)c(C(C)C)c21.
What is the InChIKey of (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
The InChIKey is KEZJULFFBNQVPA-XGHQBKJUSA-N. The full InChI is InChI=1S/C21H32O2/c1-13(2)18-15(22)9-8-14-19(18)16(23-6)12-17-20(3,4)10-7-11-21(14,17)5/h8-9,13,16-17,22H,7,10-12H2,1-6H3/t16-,17-,21+/m0/s1.
What are the key properties of (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol?
(4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol has a molecular weight of 316.49 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS,10S)-10-methoxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol is sourced from PubChem (CID 11415828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).