(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C30H31NO2 — CID 68580882

IUPAC(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccccn4)cc3CC[C@@H]2C1
InChIInChI=1S/C30H31NO2/c1-2-15-29(32)16-17-30(20-23-8-4-3-5-9-23)25(21-29)12-11-24-19-27(13-14-28(24)30)33-22-26-10-6-7-18-31-26/h3-10,13-14,18-19,25,32H,11-12,16-17,20-22H2,1H3/t25-,29-,30+/m1/s1
InChIKeyYSYXUCIMSRBZLL-RKJPZGCHSA-N
MW437.58 g/mol
LogP5.64
Rot. Bonds5

About (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 68580882) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID68580882
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccccn4)cc3CC[C@@H]2C1
InChIInChI=1S/C30H31NO2/c1-2-15-29(32)16-17-30(20-23-8-4-3-5-9-23)25(21-29)12-11-24-19-27(13-14-28(24)30)33-22-26-10-6-7-18-31-26/h3-10,13-14,18-19,25,32H,11-12,16-17,20-22H2,1H3/t25-,29-,30+/m1/s1
InChIKeyYSYXUCIMSRBZLL-RKJPZGCHSA-N
XLogP5.64
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol with MolForge

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Related Compounds

(2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581981
[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate
CID 87505088
[(4bR,7R,8aS)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-(pyridin-3-ylmethyl)carbamate
CID 68580900
2-[[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 68581810
(2R,4aS,10aR)-4a-benzyl-7-[(5-methyl-1,2-oxazol-3-yl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68583460
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68582617
tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate
CID 68583969
(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580775
[(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate
CID 68581932
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 68580652
(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580770
(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
CID 87504750

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 68580882) is (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCc4ccccn4)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is YSYXUCIMSRBZLL-RKJPZGCHSA-N. The full InChI is InChI=1S/C30H31NO2/c1-2-15-29(32)16-17-30(20-23-8-4-3-5-9-23)25(21-29)12-11-24-19-27(13-14-28(24)30)33-22-26-10-6-7-18-31-26/h3-10,13-14,18-19,25,32H,11-12,16-17,20-22H2,1H3/t25-,29-,30+/m1/s1.
What are the key properties of (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 437.58 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 68580882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).