(1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde

C36H53NO5 — CID 162824323

IUPAC(1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde
SMILESC=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C3=C(C=O)CCC[C@@]3(C=C[C@@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)C
InChIInChI=1S/C36H53NO5/c1-25(2)8-5-9-26(3)10-6-11-28(22-39)30-14-18-36(33(30)41)32-27(15-21-38)13-17-34(24-35(36,42)19-20-37-4)16-7-12-29(23-40)31(32)34/h6,8,10-11,13,17,23,27,30,32-33,37-39,41-42H,3,5,7,9,12,14-16,18-22,24H2,1-2,4H3/b10-6+,28-11-/t27-,30+,32-,33-,34-,35-,36-/m1/s1
InChIKeyNWZYHZAJIPSIEC-PZUJMVQLSA-N
MW579.82 g/mol
LogP5.12
Rot. Bonds13

About (1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde

(1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde (PubChem CID 162824323) has the molecular formula C36H53NO5 and a molecular weight of 579.82 g/mol. Its IUPAC name is (1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde.

Molecular Properties

Compound Name(1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde
PubChem CID162824323
Molecular FormulaC36H53NO5
Molecular Weight579.82 g/mol
Exact Mass579.39
IUPAC Name(1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde
SMILESC=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C3=C(C=O)CCC[C@@]3(C=C[C@@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)C
InChIInChI=1S/C36H53NO5/c1-25(2)8-5-9-26(3)10-6-11-28(22-39)30-14-18-36(33(30)41)32-27(15-21-38)13-17-34(24-35(36,42)19-20-37-4)16-7-12-29(23-40)31(32)34/h6,8,10-11,13,17,23,27,30,32-33,37-39,41-42H,3,5,7,9,12,14-16,18-22,24H2,1-2,4H3/b10-6+,28-11-/t27-,30+,32-,33-,34-,35-,36-/m1/s1
InChIKeyNWZYHZAJIPSIEC-PZUJMVQLSA-N
XLogP5.12
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.82
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde?
The IUPAC name of (1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde (CID 162824323) is (1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde.
What is the SMILES notation for (1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde?
The canonical SMILES for (1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde is C=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C3=C(C=O)CCC[C@@]3(C=C[C@@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)C.
What is the InChIKey of (1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde?
The InChIKey is NWZYHZAJIPSIEC-PZUJMVQLSA-N. The full InChI is InChI=1S/C36H53NO5/c1-25(2)8-5-9-26(3)10-6-11-28(22-39)30-14-18-36(33(30)41)32-27(15-21-38)13-17-34(24-35(36,42)19-20-37-4)16-7-12-29(23-40)31(32)34/h6,8,10-11,13,17,23,27,30,32-33,37-39,41-42H,3,5,7,9,12,14-16,18-22,24H2,1-2,4H3/b10-6+,28-11-/t27-,30+,32-,33-,34-,35-,36-/m1/s1.
What are the key properties of (1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde?
(1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde has a molecular weight of 579.82 g/mol, XLogP of 5.12, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1'S,2R,3S,7'R,8'S,12'S)-2,12'-dihydroxy-8'-(2-hydroxyethyl)-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-12'-[2-(methylamino)ethyl]spiro[cyclopentane-1,13'-tricyclo[5.3.3.01,6]trideca-5,9-diene]-5'-carbaldehyde is sourced from PubChem (CID 162824323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).