(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione

C29H39N5O8 — CID 98869124

IUPAC(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESCOc1cccc(CN2C[C@@H]3C[C@H]2C(=O)N2CCN(C(=O)C4CC4)[C@@H](C2)C(=O)NC[C@H]2O[C@@H](CC(=O)N3)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C29H39N5O8/c1-41-19-4-2-3-16(9-19)13-33-14-18-10-20(33)29(40)32-7-8-34(28(39)17-5-6-17)21(15-32)27(38)30-12-23-26(37)25(36)22(42-23)11-24(35)31-18/h2-4,9,17-18,20-23,25-26,36-37H,5-8,10-15H2,1H3,(H,30,38)(H,31,35)/t18-,20-,21-,22-,23+,25-,26+/m0/s1
InChIKeyKAFDEWGMQVJRLR-OZOVVKLTSA-N
MW585.66 g/mol
LogP-1.79
Rot. Bonds4

About (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione

(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (PubChem CID 98869124) has the molecular formula C29H39N5O8 and a molecular weight of 585.66 g/mol. Its IUPAC name is (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione.

Molecular Properties

Compound Name(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
PubChem CID98869124
Molecular FormulaC29H39N5O8
Molecular Weight585.66 g/mol
Exact Mass585.28
IUPAC Name(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
SMILESCOc1cccc(CN2C[C@@H]3C[C@H]2C(=O)N2CCN(C(=O)C4CC4)[C@@H](C2)C(=O)NC[C@H]2O[C@@H](CC(=O)N3)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C29H39N5O8/c1-41-19-4-2-3-16(9-19)13-33-14-18-10-20(33)29(40)32-7-8-34(28(39)17-5-6-17)21(15-32)27(38)30-12-23-26(37)25(36)22(42-23)11-24(35)31-18/h2-4,9,17-18,20-23,25-26,36-37H,5-8,10-15H2,1H3,(H,30,38)(H,31,35)/t18-,20-,21-,22-,23+,25-,26+/m0/s1
InChIKeyKAFDEWGMQVJRLR-OZOVVKLTSA-N
XLogP-1.79
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione with MolForge

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Related Compounds

(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[[4-(trifluoromethoxy)phenyl]methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 99693796
(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-phenoxyacetyl)-4-(pyridin-3-ylmethyl)-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione
CID 100632816
4-[[(3S,6S,10S,11R,12S,13R,17S)-11,12-dihydroxy-18-(2-methoxyacetyl)-2,8,16-trioxo-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosan-4-yl]methyl]benzoic acid
CID 100631002
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CID 146116257
1-[2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 154748125
(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
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(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
[(3R,3aS,6aS)-5-[(3-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The IUPAC name of (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione (CID 98869124) is (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione.
What is the SMILES notation for (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The canonical SMILES for (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione is COc1cccc(CN2C[C@@H]3C[C@H]2C(=O)N2CCN(C(=O)C4CC4)[C@@H](C2)C(=O)NC[C@H]2O[C@@H](CC(=O)N3)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
The InChIKey is KAFDEWGMQVJRLR-OZOVVKLTSA-N. The full InChI is InChI=1S/C29H39N5O8/c1-41-19-4-2-3-16(9-19)13-33-14-18-10-20(33)29(40)32-7-8-34(28(39)17-5-6-17)21(15-32)27(38)30-12-23-26(37)25(36)22(42-23)11-24(35)31-18/h2-4,9,17-18,20-23,25-26,36-37H,5-8,10-15H2,1H3,(H,30,38)(H,31,35)/t18-,20-,21-,22-,23+,25-,26+/m0/s1.
What are the key properties of (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione?
(3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione has a molecular weight of 585.66 g/mol, XLogP of -1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10S,11R,12S,13R,17S)-18-(cyclopropanecarbonyl)-11,12-dihydroxy-4-[(3-methoxyphenyl)methyl]-22-oxa-1,4,7,15,18-pentazatetracyclo[15.3.1.13,6.110,13]tricosane-2,8,16-trione is sourced from PubChem (CID 98869124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).