[2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate

C28H39N3O8 — CID 142619881

IUPAC[2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate
SMILESCCCC1OC2C[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)NCC(=O)NN)O1
InChIInChI=1S/C28H39N3O8/c1-4-5-23-38-21-11-18-17-7-6-15-10-16(32)8-9-26(15,2)24(17)19(33)12-27(18,3)28(21,39-23)20(34)14-37-25(36)30-13-22(35)31-29/h8-10,17-19,21,23-24,33H,4-7,11-14,29H2,1-3H3,(H,30,36)(H,31,35)/t17?,18-,19-,21?,23?,24+,26-,27-,28+/m0/s1
InChIKeyCHZMGXVCFSWGOL-LGCFQVKTSA-N
MW545.63 g/mol
LogP1.44
Rot. Bonds7

About [2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate

[2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate (PubChem CID 142619881) has the molecular formula C28H39N3O8 and a molecular weight of 545.63 g/mol. Its IUPAC name is [2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate.

Molecular Properties

Compound Name[2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate
PubChem CID142619881
Molecular FormulaC28H39N3O8
Molecular Weight545.63 g/mol
Exact Mass545.27
IUPAC Name[2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate
SMILESCCCC1OC2C[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)NCC(=O)NN)O1
InChIInChI=1S/C28H39N3O8/c1-4-5-23-38-21-11-18-17-7-6-15-10-16(32)8-9-26(15,2)24(17)19(33)12-27(18,3)28(21,39-23)20(34)14-37-25(36)30-13-22(35)31-29/h8-10,17-19,21,23-24,33H,4-7,11-14,29H2,1-3H3,(H,30,36)(H,31,35)/t17?,18-,19-,21?,23?,24+,26-,27-,28+/m0/s1
InChIKeyCHZMGXVCFSWGOL-LGCFQVKTSA-N
XLogP1.44
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate with MolForge

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Related Compounds

2-amino-N-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methyl]acetamide
CID 139307802
4-[2-[(1S,2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 142619848
(4-methylphenyl)methyl N-[2-[[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]carbamate
CID 176646088
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-8-[2-(methylamino)acetyl]-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134575388
(1S,4R,8S,9S,11S,13R)-8-(2-aminoacetyl)-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134507114
(1S,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063
(2,5-dioxopyrrolidin-1-yl) [2-[(2S,4R,8S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] carbonate
CID 142619792
[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate
CID 59284455
[2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate
CID 25015111
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydrochloride
CID 175383400
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565997
(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 99565998

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate?
The IUPAC name of [2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate (CID 142619881) is [2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate.
What is the SMILES notation for [2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate?
The canonical SMILES for [2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate is CCCC1OC2C[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)NCC(=O)NN)O1.
What is the InChIKey of [2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate?
The InChIKey is CHZMGXVCFSWGOL-LGCFQVKTSA-N. The full InChI is InChI=1S/C28H39N3O8/c1-4-5-23-38-21-11-18-17-7-6-15-10-16(32)8-9-26(15,2)24(17)19(33)12-27(18,3)28(21,39-23)20(34)14-37-25(36)30-13-22(35)31-29/h8-10,17-19,21,23-24,33H,4-7,11-14,29H2,1-3H3,(H,30,36)(H,31,35)/t17?,18-,19-,21?,23?,24+,26-,27-,28+/m0/s1.
What are the key properties of [2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate?
[2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate has a molecular weight of 545.63 g/mol, XLogP of 1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate is sourced from PubChem (CID 142619881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).