(2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol

C29H40O2 — CID 71264121

IUPAC(2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
SMILESC[C@H](O)C[C@H](C)O[C@@H](c1ccccc1)C1CC[C@]2(C)c3ccccc3CC[C@H]2C1(C)C
InChIInChI=1S/C29H40O2/c1-20(30)19-21(2)31-27(23-12-7-6-8-13-23)25-17-18-29(5)24-14-10-9-11-22(24)15-16-26(29)28(25,3)4/h6-14,20-21,25-27,30H,15-19H2,1-5H3/t20-,21-,25?,26-,27-,29+/m0/s1
InChIKeyLVWRZWJARJYSEF-SKWRJXIQSA-N
MW420.64 g/mol
LogP6.86
Rot. Bonds6

About (2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol

(2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol (PubChem CID 71264121) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is (2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol.

Molecular Properties

Compound Name(2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
PubChem CID71264121
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name(2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol
SMILESC[C@H](O)C[C@H](C)O[C@@H](c1ccccc1)C1CC[C@]2(C)c3ccccc3CC[C@H]2C1(C)C
InChIInChI=1S/C29H40O2/c1-20(30)19-21(2)31-27(23-12-7-6-8-13-23)25-17-18-29(5)24-14-10-9-11-22(24)15-16-26(29)28(25,3)4/h6-14,20-21,25-27,30H,15-19H2,1-5H3/t20-,21-,25?,26-,27-,29+/m0/s1
InChIKeyLVWRZWJARJYSEF-SKWRJXIQSA-N
XLogP6.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?
The IUPAC name of (2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol (CID 71264121) is (2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol.
What is the SMILES notation for (2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?
The canonical SMILES for (2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol is C[C@H](O)C[C@H](C)O[C@@H](c1ccccc1)C1CC[C@]2(C)c3ccccc3CC[C@H]2C1(C)C.
What is the InChIKey of (2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?
The InChIKey is LVWRZWJARJYSEF-SKWRJXIQSA-N. The full InChI is InChI=1S/C29H40O2/c1-20(30)19-21(2)31-27(23-12-7-6-8-13-23)25-17-18-29(5)24-14-10-9-11-22(24)15-16-26(29)28(25,3)4/h6-14,20-21,25-27,30H,15-19H2,1-5H3/t20-,21-,25?,26-,27-,29+/m0/s1.
What are the key properties of (2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol?
(2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol has a molecular weight of 420.64 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(R)-[(4aS,10aS)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]-phenylmethoxy]pentan-2-ol is sourced from PubChem (CID 71264121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).