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

C32H45NO5 — CID 59203419

IUPACmethyl (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
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4[C@H](O)C[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H45NO5/c1-27(2)9-11-32(26(36)37-8)12-10-30(6)23(19(32)15-27)20(34)13-22-29(5)14-18-17-33-38-25(18)28(3,4)24(29)21(35)16-31(22,30)7/h13,17,19,21,23-24,35H,9-12,14-16H2,1-8H3/t19-,21+,23-,24-,29+,30+,31+,32-/m0/s1
InChIKeyALGOVPFAYVXBOI-NCOUSUFASA-N
MW523.71 g/mol
LogP5.81
Rot. Bonds1

About 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

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 (PubChem CID 59203419) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59203419
Molecular FormulaC32H45NO5
Molecular Weight523.71 g/mol
Exact Mass523.33
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4[C@H](O)C[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H45NO5/c1-27(2)9-11-32(26(36)37-8)12-10-30(6)23(19(32)15-27)20(34)13-22-29(5)14-18-17-33-38-25(18)28(3,4)24(29)21(35)16-31(22,30)7/h13,17,19,21,23-24,35H,9-12,14-16H2,1-8H3/t19-,21+,23-,24-,29+,30+,31+,32-/m0/s1
InChIKeyALGOVPFAYVXBOI-NCOUSUFASA-N
XLogP5.81
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
methyl (1S,2R,5S,10S,11R,15S,22S,23S)-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 70808127
(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,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
(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-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
methyl (4aS,6aR,6bS,11Z,12aS,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 163594809
[[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 (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-14-oxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988450
methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 138567976
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 10744218
methyl 2,2,6a,6b,8a,9,9,12a-octamethyl-10,14-dioxo-3,4,5,6,7,8,11,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 123345208

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)Cc5cnoc5C(C)(C)[C@@H]4[C@H](O)C[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of 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?
The InChIKey is ALGOVPFAYVXBOI-NCOUSUFASA-N. The full InChI is InChI=1S/C32H45NO5/c1-27(2)9-11-32(26(36)37-8)12-10-30(6)23(19(32)15-27)20(34)13-22-29(5)14-18-17-33-38-25(18)28(3,4)24(29)21(35)16-31(22,30)7/h13,17,19,21,23-24,35H,9-12,14-16H2,1-8H3/t19-,21+,23-,24-,29+,30+,31+,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.71 g/mol, XLogP of 5.81, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59203419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).