but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate

C27H30N2O9 — CID 91127860

IUPACbut-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
SMILESC=CCCOC(=O)Nc1cc(C(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C27H30N2O9/c1-4-5-6-38-26(36)29-16-10-14(11(2)3)15-8-12-7-13-9-17(30)20(25(28)35)24(34)27(13,37)23(33)18(12)22(32)19(15)21(16)31/h4,10-13,18,20,31,37H,1,5-9H2,2-3H3,(H2,28,35)(H,29,36)/t12-,13+,18?,20?,27+/m1/s1
InChIKeyZIYCVPHXRIHARR-VLJOVHOGSA-N
MW526.54 g/mol
LogP1.57
Rot. Bonds6

About but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate

but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate (PubChem CID 91127860) has the molecular formula C27H30N2O9 and a molecular weight of 526.54 g/mol. Its IUPAC name is but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate.

Molecular Properties

Compound Namebut-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
PubChem CID91127860
Molecular FormulaC27H30N2O9
Molecular Weight526.54 g/mol
Exact Mass526.20
IUPAC Namebut-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
SMILESC=CCCOC(=O)Nc1cc(C(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C27H30N2O9/c1-4-5-6-38-26(36)29-16-10-14(11(2)3)15-8-12-7-13-9-17(30)20(25(28)35)24(34)27(13,37)23(33)18(12)22(32)19(15)21(16)31/h4,10-13,18,20,31,37H,1,5-9H2,2-3H3,(H2,28,35)(H,29,36)/t12-,13+,18?,20?,27+/m1/s1
InChIKeyZIYCVPHXRIHARR-VLJOVHOGSA-N
XLogP1.57
TPSA190.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aS,5aR,12aS)-9-formyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91351701
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10173177
but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 140505865
S-ethyl N-[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamothioate
CID 91295705
(4aS,5aR,12aS)-7-ethyl-10,12a-dihydroxy-9-[(2-methylpropylamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91478872
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91439865
(4aS,5aR,12aS)-9-tert-butyl-10,12a-dihydroxy-7-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91550677
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate
CID 91083105
(4aS,5aR,12aS)-9-[[4-(difluoromethoxy)phenyl]methylamino]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91427755
(4aS,5aR,12aS)-10,12a-dihydroxy-7-methyl-9-(methylsulfonylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123683794
(12aS)-10,12a-dihydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-7-(methylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123687171

Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?
The IUPAC name of but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate (CID 91127860) is but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate.
What is the SMILES notation for but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?
The canonical SMILES for but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate is C=CCCOC(=O)Nc1cc(C(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.
What is the InChIKey of but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?
The InChIKey is ZIYCVPHXRIHARR-VLJOVHOGSA-N. The full InChI is InChI=1S/C27H30N2O9/c1-4-5-6-38-26(36)29-16-10-14(11(2)3)15-8-12-7-13-9-17(30)20(25(28)35)24(34)27(13,37)23(33)18(12)22(32)19(15)21(16)31/h4,10-13,18,20,31,37H,1,5-9H2,2-3H3,(H2,28,35)(H,29,36)/t12-,13+,18?,20?,27+/m1/s1.
What are the key properties of but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?
but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate has a molecular weight of 526.54 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl N-[(5aR,6aS,10aS)-9-carbamoyl-1,10a-dihydroxy-8,10,11,12-tetraoxo-4-propan-2-yl-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate is sourced from PubChem (CID 91127860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).