(2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol

C31H36ClNO3 — CID 90892434

IUPAC(2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
SMILESOc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21CC=Cc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C31H36ClNO3/c32-17-16-30(36)14-15-31(26(21-30)8-7-25-20-28(35)9-10-29(25)31)13-1-2-23-3-5-24(6-4-23)22-33-18-11-27(34)12-19-33/h1-6,9-10,20,26-27,34-36H,7-8,11-15,18-19,21-22H2/t26-,30+,31-/m1/s1
InChIKeyWUOUUZSJFPYBCX-SATCGAIXSA-N
MW506.09 g/mol
LogP5.37
Rot. Bonds5

About (2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol

(2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol (PubChem CID 90892434) has the molecular formula C31H36ClNO3 and a molecular weight of 506.09 g/mol. Its IUPAC name is (2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol.

Molecular Properties

Compound Name(2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
PubChem CID90892434
Molecular FormulaC31H36ClNO3
Molecular Weight506.09 g/mol
Exact Mass505.24
IUPAC Name(2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
SMILESOc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21CC=Cc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C31H36ClNO3/c32-17-16-30(36)14-15-31(26(21-30)8-7-25-20-28(35)9-10-29(25)31)13-1-2-23-3-5-24(6-4-23)22-33-18-11-27(34)12-19-33/h1-6,9-10,20,26-27,34-36H,7-8,11-15,18-19,21-22H2/t26-,30+,31-/m1/s1
InChIKeyWUOUUZSJFPYBCX-SATCGAIXSA-N
XLogP5.37
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.09
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The IUPAC name of (2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol (CID 90892434) is (2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol.
What is the SMILES notation for (2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The canonical SMILES for (2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol is Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21CC=Cc1ccc(CN2CCC(O)CC2)cc1.
What is the InChIKey of (2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The InChIKey is WUOUUZSJFPYBCX-SATCGAIXSA-N. The full InChI is InChI=1S/C31H36ClNO3/c32-17-16-30(36)14-15-31(26(21-30)8-7-25-20-28(35)9-10-29(25)31)13-1-2-23-3-5-24(6-4-23)22-33-18-11-27(34)12-19-33/h1-6,9-10,20,26-27,34-36H,7-8,11-15,18-19,21-22H2/t26-,30+,31-/m1/s1.
What are the key properties of (2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
(2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol has a molecular weight of 506.09 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,10aR)-2-(2-chloroethynyl)-4a-[3-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enyl]-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol is sourced from PubChem (CID 90892434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).