(3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one

C42H63NO7 — CID 163024666

IUPAC(3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one
SMILESC=C1CCCC2=NC[C@H](C)CC[C@@]23CCC([C@@H]2C[C@H](C)C(=O)O2)=C(C)[C@@H]3/C=C(/C)[C@H](O)C[C@H]2O[C@]3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)C[C@H]2C
InChIInChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/b27-20-/t26-,28+,29-,31+,33+,34-,35-,36+,39-,40+,41+,42-/m1/s1
InChIKeyOAUJUGKOYSWZJH-ZXMFRDCTSA-N
MW693.97 g/mol
LogP7.91
Rot. Bonds1

About (3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one

(3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one (PubChem CID 163024666) has the molecular formula C42H63NO7 and a molecular weight of 693.97 g/mol. Its IUPAC name is (3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one
PubChem CID163024666
Molecular FormulaC42H63NO7
Molecular Weight693.97 g/mol
Exact Mass693.46
IUPAC Name(3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one
SMILESC=C1CCCC2=NC[C@H](C)CC[C@@]23CCC([C@@H]2C[C@H](C)C(=O)O2)=C(C)[C@@H]3/C=C(/C)[C@H](O)C[C@H]2O[C@]3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)C[C@H]2C
InChIInChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/b27-20-/t26-,28+,29-,31+,33+,34-,35-,36+,39-,40+,41+,42-/m1/s1
InChIKeyOAUJUGKOYSWZJH-ZXMFRDCTSA-N
XLogP7.91
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.97
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one with MolForge

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Related Compounds

2-[(1R,4S,6R,7R,9S,10E,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one
CID 154718647
(2S)-2-[(1R,4S,6R,7R,9S,10E,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one
CID 45267263
5-[(1R,6R,7R,9S,10E,12S,17S,29S,32R)-9,32-dihydroxy-6,10,13,19,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azoniahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one
CID 171121137
(1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one
CID 162998237
2-[(1R,4R,7S,9S,10E,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one
CID 139291739
5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one
CID 46222660
(1S,3S,7S,10R,11S,14S,23S,24R,26R,31R,32S,33S,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid
CID 162987601
(2S)-2-amino-2-[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]acetic acid
CID 101100131
4-methyl-2-(9,24,32-trihydroxy-10,13,19,20-tetramethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl)-2H-furan-5-one
CID 163000530
(1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 53483843
(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-24-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-21-[(2S,3R)-4-hydroxy-2,3-dimethylbutyl]-11,30-dimethyl-16-methylidene-29-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 24851040
2-[(2E,17E)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.06,11.011,16]pentacosa-2,6,14,17-tetraen-14-yl]-4-methyl-2H-furan-5-one
CID 10436276

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one?
The IUPAC name of (3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one (CID 163024666) is (3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one.
What is the SMILES notation for (3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one?
The canonical SMILES for (3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one is C=C1CCCC2=NC[C@H](C)CC[C@@]23CCC([C@@H]2C[C@H](C)C(=O)O2)=C(C)[C@@H]3/C=C(/C)[C@H](O)C[C@H]2O[C@]3(CC[C@@]4(O[C@@H](CC[C@@]4(C)O)C1)O3)C[C@H]2C.
What is the InChIKey of (3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one?
The InChIKey is OAUJUGKOYSWZJH-ZXMFRDCTSA-N. The full InChI is InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/b27-20-/t26-,28+,29-,31+,33+,34-,35-,36+,39-,40+,41+,42-/m1/s1.
What are the key properties of (3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one?
(3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one has a molecular weight of 693.97 g/mol, XLogP of 7.91, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one is sourced from PubChem (CID 163024666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).