(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

C33H46N2O3 — CID 171454288

IUPAC(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
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(N2CCC2=O)CC[C@H]1C
InChIInChI=1S/C33H46N2O3/c1-19-8-12-33(35-15-10-25(35)37)14-13-32(7)27(26(33)20(19)2)22(36)16-24-30(5)17-21-18-34-38-28(21)29(3,4)23(30)9-11-31(24,32)6/h16,18-20,23,26-27H,8-15,17H2,1-7H3/t19-,20+,23+,26+,27-,30+,31-,32-,33+/m1/s1
InChIKeyKZTUDTQDRCSLOE-DQBDLOENSA-N
MW518.74 g/mol
LogP6.51
Rot. Bonds1

About (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

(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 (PubChem CID 171454288) has the molecular formula C33H46N2O3 and a molecular weight of 518.74 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)-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)-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
PubChem CID171454288
Molecular FormulaC33H46N2O3
Molecular Weight518.74 g/mol
Exact Mass518.35
IUPAC Name(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
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(N2CCC2=O)CC[C@H]1C
InChIInChI=1S/C33H46N2O3/c1-19-8-12-33(35-15-10-25(35)37)14-13-32(7)27(26(33)20(19)2)22(36)16-24-30(5)17-21-18-34-38-28(21)29(3,4)23(30)9-11-31(24,32)6/h16,18-20,23,26-27H,8-15,17H2,1-7H3/t19-,20+,23+,26+,27-,30+,31-,32-,33+/m1/s1
InChIKeyKZTUDTQDRCSLOE-DQBDLOENSA-N
XLogP6.51
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 56.51
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)-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

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Related Compounds

(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
(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,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,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
(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
CID 156798207
CID 156798207
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
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
(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-3,13-dioxo-8a-(triazol-1-yl)-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
CID 164588277
[[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
(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

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)-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)-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) is (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.
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)-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)-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(N2CCC2=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)-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 KZTUDTQDRCSLOE-DQBDLOENSA-N. The full InChI is InChI=1S/C33H46N2O3/c1-19-8-12-33(35-15-10-25(35)37)14-13-32(7)27(26(33)20(19)2)22(36)16-24-30(5)17-21-18-34-38-28(21)29(3,4)23(30)9-11-31(24,32)6/h16,18-20,23,26-27H,8-15,17H2,1-7H3/t19-,20+,23+,26+,27-,30+,31-,32-,33+/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)-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)-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 518.74 g/mol, XLogP of 6.51, 1 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)-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 171454288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).