(1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid

C30H41NO4 — CID 70964046

IUPAC(1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CCC3C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)c5oncc5C[C@]43C)C2C1
InChIInChI=1S/C30H41NO4/c1-26(2)11-12-30(25(33)34)10-7-18-23(19(30)15-26)20(32)13-22-28(18,5)9-8-21-27(3,4)24-17(16-31-35-24)14-29(21,22)6/h13,16,18-19,21,23H,7-12,14-15H2,1-6H3,(H,33,34)/t18?,19?,21?,23?,28-,29-,30+/m0/s1
InChIKeyWLNGPRIHESLRFU-PBVMZURPSA-N
MW479.66 g/mol
LogP6.36
Rot. Bonds1

About (1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid

(1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid (PubChem CID 70964046) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is (1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
PubChem CID70964046
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name(1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CCC3C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)c5oncc5C[C@]43C)C2C1
InChIInChI=1S/C30H41NO4/c1-26(2)11-12-30(25(33)34)10-7-18-23(19(30)15-26)20(32)13-22-28(18,5)9-8-21-27(3,4)24-17(16-31-35-24)14-29(21,22)6/h13,16,18-19,21,23H,7-12,14-15H2,1-6H3,(H,33,34)/t18?,19?,21?,23?,28-,29-,30+/m0/s1
InChIKeyWLNGPRIHESLRFU-PBVMZURPSA-N
XLogP6.36
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 90085290
(1S,2R,5R,15S,23R)-5-(2-hydroxyethyl)-1,2,8,8,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 126683474
(1S,2R,5S,10S,11R,15S,22R)-22-(acetyloxymethyl)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid
CID 126733253
formaldehyde;1,8,8,15,22-pentamethyl-12-oxo-N-(2,2,2-trifluoroethyl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxamide
CID 145281597
(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 155791565
methane;methyl 11-bromo-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 171835062
methyl (1S,2R,5S,15S,22S,23R)-22-ethyl-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
CID 158271902
(4aR,6aR,11aS)-4a-(hydroxymethyl)-7,7,11a-trimethyl-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazol-2-one
CID 58802154
[[amino-[(1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methylidene]amino] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158500055
methyl (1S,2R,5S,10S,11R,15S,23R,24R)-24-hydroxy-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
CID 59203419
(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbaldehyde
CID 58802169
CID 156798207
CID 156798207

Frequently Asked Questions

What is the IUPAC name of (1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid?
The IUPAC name of (1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid (CID 70964046) is (1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid.
What is the SMILES notation for (1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid?
The canonical SMILES for (1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CCC3C(C(=O)C=C4[C@@]3(C)CCC3C(C)(C)c5oncc5C[C@]43C)C2C1.
What is the InChIKey of (1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid?
The InChIKey is WLNGPRIHESLRFU-PBVMZURPSA-N. The full InChI is InChI=1S/C30H41NO4/c1-26(2)11-12-30(25(33)34)10-7-18-23(19(30)15-26)20(32)13-22-28(18,5)9-8-21-27(3,4)24-17(16-31-35-24)14-29(21,22)6/h13,16,18-19,21,23H,7-12,14-15H2,1-6H3,(H,33,34)/t18?,19?,21?,23?,28-,29-,30+/m0/s1.
What are the key properties of (1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid?
(1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid has a molecular weight of 479.66 g/mol, XLogP of 6.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,15S)-1,8,8,15,22,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylic acid is sourced from PubChem (CID 70964046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).