methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate

C32H43NO6 — CID 170137069

IUPACmethyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)C[C@@H]2C1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]3(C)Cc4cnoc4[C@](C)(OC=O)[C@@H]3CC[C@]21C
InChIInChI=1S/C32H43NO6/c1-28(2)14-20-19(21(15-28)27(36)37-7)8-10-31(5)25(20)22(35)12-24-29(3)13-18-16-33-39-26(18)32(6,38-17-34)23(29)9-11-30(24,31)4/h12,16-17,19-21,23,25H,8-11,13-15H2,1-7H3/t19?,20-,21-,23-,25+,29+,30-,31-,32-/m1/s1
InChIKeyMMNOZKRPLXPFJG-HZVKDUOYSA-N
MW537.70 g/mol
LogP5.81
Rot. Bonds3

About methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate

methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate (PubChem CID 170137069) has the molecular formula C32H43NO6 and a molecular weight of 537.70 g/mol. Its IUPAC name is methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate
PubChem CID170137069
Molecular FormulaC32H43NO6
Molecular Weight537.70 g/mol
Exact Mass537.31
IUPAC Namemethyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)C[C@@H]2C1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]3(C)Cc4cnoc4[C@](C)(OC=O)[C@@H]3CC[C@]21C
InChIInChI=1S/C32H43NO6/c1-28(2)14-20-19(21(15-28)27(36)37-7)8-10-31(5)25(20)22(35)12-24-29(3)13-18-16-33-39-26(18)32(6,38-17-34)23(29)9-11-30(24,31)4/h12,16-17,19-21,23,25H,8-11,13-15H2,1-7H3/t19?,20-,21-,23-,25+,29+,30-,31-,32-/m1/s1
InChIKeyMMNOZKRPLXPFJG-HZVKDUOYSA-N
XLogP5.81
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,6R,10R,11R,15S,22S)-22-formyloxy-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-6-carboxylate
CID 170137038
methyl (1S,2R,6R,10R,11R,15S,22S,23R)-22-(2-hydroxyethyl)-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-6-carboxylate
CID 169018125
methyl (4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9,10-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-1,3,4,4a,5,6,7,8,8a,12,14a,14b-dodecahydropicene-4-carboxylate
CID 169018130
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
(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
methyl (1R,4aR,4bR,8R,10aR,10bR)-3,3,10a,10b-tetramethyl-5-oxo-8-[(2R)-1-oxo-2-(4-propyl-1,2-oxazol-5-yl)propan-2-yl]-1,2,4,4a,4b,7,8,9,10,11,12,12a-dodecahydrochrysene-1-carboxylate
CID 170137068
[(1S,5S,12S,13R,16R,17S,20S,25R)-5,12,16,17,23,23-hexamethyl-2,27-dioxo-10,26-dioxa-9-azaheptacyclo[18.5.2.01,17.04,16.05,13.07,11.020,25]heptacosa-3,7(11),8-trien-12-yl] formate
CID 126732963
(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,5S,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-12-one
CID 70811967
CID 156798207
CID 156798207

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate?
The IUPAC name of methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate (CID 170137069) is methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate?
The canonical SMILES for methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate is COC(=O)[C@@H]1CC(C)(C)C[C@@H]2C1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]3(C)Cc4cnoc4[C@](C)(OC=O)[C@@H]3CC[C@]21C.
What is the InChIKey of methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate?
The InChIKey is MMNOZKRPLXPFJG-HZVKDUOYSA-N. The full InChI is InChI=1S/C32H43NO6/c1-28(2)14-20-19(21(15-28)27(36)37-7)8-10-31(5)25(20)22(35)12-24-29(3)13-18-16-33-39-26(18)32(6,38-17-34)23(29)9-11-30(24,31)4/h12,16-17,19-21,23,25H,8-11,13-15H2,1-7H3/t19?,20-,21-,23-,25+,29+,30-,31-,32-/m1/s1.
What are the key properties of methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate?
methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate has a molecular weight of 537.70 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R,10R,11R,15S,22R,23R)-22-formyloxy-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-6-carboxylate is sourced from PubChem (CID 170137069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).