[2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate

C28H41N3O8 — CID 139308516

IUPAC[2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate
SMILESCCCC1O[C@@H]2C[C@H]3C[C@@H]([C@@]4(C)C=CC(=O)C=C4CC)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)NCC(=O)NN)O1
InChIInChI=1S/C28H41N3O8/c1-5-7-24-38-22-12-17-11-19(26(3)9-8-18(32)10-16(26)6-2)20(33)13-27(17,4)28(22,39-24)21(34)15-37-25(36)30-14-23(35)31-29/h8-10,17,19-20,22,24,33H,5-7,11-15,29H2,1-4H3,(H,30,36)(H,31,35)/t17-,19-,20+,22-,24?,26+,27+,28-/m1/s1
InChIKeyMBKULGWQNSBMEW-AZQZBFTOSA-N
MW547.65 g/mol
LogP1.83
Rot. Bonds9

About [2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate

[2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate (PubChem CID 139308516) has the molecular formula C28H41N3O8 and a molecular weight of 547.65 g/mol. Its IUPAC name is [2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate.

Molecular Properties

Compound Name[2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate
PubChem CID139308516
Molecular FormulaC28H41N3O8
Molecular Weight547.65 g/mol
Exact Mass547.29
IUPAC Name[2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate
SMILESCCCC1O[C@@H]2C[C@H]3C[C@@H]([C@@]4(C)C=CC(=O)C=C4CC)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)NCC(=O)NN)O1
InChIInChI=1S/C28H41N3O8/c1-5-7-24-38-22-12-17-11-19(26(3)9-8-18(32)10-16(26)6-2)20(33)13-27(17,4)28(22,39-24)21(34)15-37-25(36)30-14-23(35)31-29/h8-10,17,19-20,22,24,33H,5-7,11-15,29H2,1-4H3,(H,30,36)(H,31,35)/t17-,19-,20+,22-,24?,26+,27+,28-/m1/s1
InChIKeyMBKULGWQNSBMEW-AZQZBFTOSA-N
XLogP1.83
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 51.83
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-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate?
The IUPAC name of [2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate (CID 139308516) is [2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate.
What is the SMILES notation for [2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate?
The canonical SMILES for [2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate is CCCC1O[C@@H]2C[C@H]3C[C@@H]([C@@]4(C)C=CC(=O)C=C4CC)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)NCC(=O)NN)O1.
What is the InChIKey of [2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate?
The InChIKey is MBKULGWQNSBMEW-AZQZBFTOSA-N. The full InChI is InChI=1S/C28H41N3O8/c1-5-7-24-38-22-12-17-11-19(26(3)9-8-18(32)10-16(26)6-2)20(33)13-27(17,4)28(22,39-24)21(34)15-37-25(36)30-14-23(35)31-29/h8-10,17,19-20,22,24,33H,5-7,11-15,29H2,1-4H3,(H,30,36)(H,31,35)/t17-,19-,20+,22-,24?,26+,27+,28-/m1/s1.
What are the key properties of [2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate?
[2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate has a molecular weight of 547.65 g/mol, XLogP of 1.83, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate is sourced from PubChem (CID 139308516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).