(1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one

C34H48N2O3 — CID 171454328

IUPAC(1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
SMILESC[C@@H]1[C@H]2[C@H]3C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CN2CCC2=O)CC[C@H]1C
InChIInChI=1S/C34H48N2O3/c1-20-8-12-34(19-36-15-10-26(36)38)14-13-33(7)28(27(34)21(20)2)23(37)16-25-31(5)17-22-18-35-39-29(22)30(3,4)24(31)9-11-32(25,33)6/h16,18,20-21,24,27-28H,8-15,17,19H2,1-7H3/t20-,21+,24+,27+,28-,31+,32-,33-,34-/m1/s1
InChIKeyOHZNSLBHWVYNMJ-GWTSCATASA-N
MW532.77 g/mol
LogP6.76
Rot. Bonds2

About (1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one

(1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one (PubChem CID 171454328) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is (1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one.

Molecular Properties

Compound Name(1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
PubChem CID171454328
Molecular FormulaC34H48N2O3
Molecular Weight532.77 g/mol
Exact Mass532.37
IUPAC Name(1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
SMILESC[C@@H]1[C@H]2[C@H]3C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CN2CCC2=O)CC[C@H]1C
InChIInChI=1S/C34H48N2O3/c1-20-8-12-34(19-36-15-10-26(36)38)14-13-33(7)28(27(34)21(20)2)23(37)16-25-31(5)17-22-18-35-39-29(22)30(3,4)24(31)9-11-32(25,33)6/h16,18,20-21,24,27-28H,8-15,17,19H2,1-7H3/t20-,21+,24+,27+,28-,31+,32-,33-,34-/m1/s1
InChIKeyOHZNSLBHWVYNMJ-GWTSCATASA-N
XLogP6.76
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-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

Related Compounds

(1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-(2-oxoazetidin-1-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 171454288
(1S,2R,5S,8R,9S,10S,11R,15S,23R)-5-hydrazinyl-1,2,8,9,15,22,22-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 171454364
(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,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
tert-butyl 2-[[(1S,2R,4aS,6aR,6bS,8aR,12aS,14aR,14bS)-10-hydroxy-11-isocyano-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,12,14a,14b-dodecahydropicen-4a-yl]methyl]-3-oxopyrazolidine-1-carboxylate
CID 171454374
(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
CID 156798207
CID 156798207
(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
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
CID 164588216
(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
(4aR,6aR,11aS)-7,7,11a-trimethyl-2-oxo-3,4,5,6,6a,11-hexahydronaphtho[1,2-f][1,2]benzoxazole-4a-carbonitrile
CID 58802222
[[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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
The IUPAC name of (1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one (CID 171454328) is (1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one.
What is the SMILES notation for (1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
The canonical SMILES for (1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one is C[C@@H]1[C@H]2[C@H]3C(=O)C=C4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CN2CCC2=O)CC[C@H]1C.
What is the InChIKey of (1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
The InChIKey is OHZNSLBHWVYNMJ-GWTSCATASA-N. The full InChI is InChI=1S/C34H48N2O3/c1-20-8-12-34(19-36-15-10-26(36)38)14-13-33(7)28(27(34)21(20)2)23(37)16-25-31(5)17-22-18-35-39-29(22)30(3,4)24(31)9-11-32(25,33)6/h16,18,20-21,24,27-28H,8-15,17,19H2,1-7H3/t20-,21+,24+,27+,28-,31+,32-,33-,34-/m1/s1.
What are the key properties of (1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one?
(1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one has a molecular weight of 532.77 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8R,9S,10S,11R,15S,23R)-1,2,8,9,15,22,22-heptamethyl-5-[(2-oxoazetidin-1-yl)methyl]-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one is sourced from PubChem (CID 171454328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).