(1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one

C29H43NO3 — CID 138579879

IUPAC(1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
SMILESCC1(C)CC[C@]2(O)CCC3C(C(=O)C[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]34C)C2C1
InChIInChI=1S/C29H43NO3/c1-25(2)11-12-29(32)10-7-18-23(19(29)15-25)20(31)13-22-27(18,5)9-8-21-26(3,4)24-17(16-30-33-24)14-28(21,22)6/h16,18-19,21-23,32H,7-15H2,1-6H3/t18?,19?,21-,22-,23?,27-,28-,29+/m0/s1
InChIKeyHJYZVLIPGQFOEU-VGYOGLADSA-N
MW453.67 g/mol
LogP6.10
Rot. Bonds

About (1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one

(1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one (PubChem CID 138579879) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is (1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one.

Molecular Properties

Compound Name(1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
PubChem CID138579879
Molecular FormulaC29H43NO3
Molecular Weight453.67 g/mol
Exact Mass453.32
IUPAC Name(1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one
SMILESCC1(C)CC[C@]2(O)CCC3C(C(=O)C[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]34C)C2C1
InChIInChI=1S/C29H43NO3/c1-25(2)11-12-29(32)10-7-18-23(19(29)15-25)20(31)13-22-27(18,5)9-8-21-26(3,4)24-17(16-30-33-24)14-28(21,22)6/h16,18-19,21-23,32H,7-15H2,1-6H3/t18?,19?,21-,22-,23?,27-,28-,29+/m0/s1
InChIKeyHJYZVLIPGQFOEU-VGYOGLADSA-N
XLogP6.10
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one?
The IUPAC name of (1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one (CID 138579879) is (1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one.
What is the SMILES notation for (1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one?
The canonical SMILES for (1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one is CC1(C)CC[C@]2(O)CCC3C(C(=O)C[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]34C)C2C1.
What is the InChIKey of (1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one?
The InChIKey is HJYZVLIPGQFOEU-VGYOGLADSA-N. The full InChI is InChI=1S/C29H43NO3/c1-25(2)11-12-29(32)10-7-18-23(19(29)15-25)20(31)13-22-27(18,5)9-8-21-26(3,4)24-17(16-30-33-24)14-28(21,22)6/h16,18-19,21-23,32H,7-15H2,1-6H3/t18?,19?,21-,22-,23?,27-,28-,29+/m0/s1.
What are the key properties of (1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one?
(1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one has a molecular weight of 453.67 g/mol, XLogP of 6.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,14S,15R,23R)-5-hydroxy-1,8,8,15,22,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-17(21),18-dien-12-one is sourced from PubChem (CID 138579879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).