(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H29N3O8 — CID 140505972

IUPAC(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=CCNC(=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/C26H29N3O8/c1-4-5-28-25(36)29-15-9-13(10(2)3)14-7-11-6-12-8-16(30)19(24(27)35)23(34)26(12,37)22(33)17(11)21(32)18(14)20(15)31/h4,9-12,31-32,34,37H,1,5-8H2,2-3H3,(H2,27,35)(H2,28,29,36)/t11-,12+,26+/m1/s1
InChIKeyPWRATGAHZBMXBB-VCQIMIBNSA-N
MW511.53 g/mol
LogP1.85
Rot. Bonds5

About (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505972) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID140505972
Molecular FormulaC26H29N3O8
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=CCNC(=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/C26H29N3O8/c1-4-5-28-25(36)29-15-9-13(10(2)3)14-7-11-6-12-8-16(30)19(24(27)35)23(34)26(12,37)22(33)17(11)21(32)18(14)20(15)31/h4,9-12,31-32,34,37H,1,5-8H2,2-3H3,(H2,27,35)(H2,28,29,36)/t11-,12+,26+/m1/s1
InChIKeyPWRATGAHZBMXBB-VCQIMIBNSA-N
XLogP1.85
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 51.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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
2-methylpropyl 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 140505762
(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 138512096
(4aS,5aR,12aR)-9-(3-formylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140506073
(4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140506010
ethyl N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54720879
(4aS,5aR,12aR)-9-amino-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648350
9-(acetamidomethyl)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722901
7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722790
methyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate
CID 54741947
(4aS,5aR,12aR)-9-[(2,2-difluoroethylamino)methyl]-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648086
9-(acetamidomethyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722900

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505972) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C=CCNC(=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 (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PWRATGAHZBMXBB-VCQIMIBNSA-N. The full InChI is InChI=1S/C26H29N3O8/c1-4-5-28-25(36)29-15-9-13(10(2)3)14-7-11-6-12-8-16(30)19(24(27)35)23(34)26(12,37)22(33)17(11)21(32)18(14)20(15)31/h4,9-12,31-32,34,37H,1,5-8H2,2-3H3,(H2,27,35)(H2,28,29,36)/t11-,12+,26+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 1.85, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-9-(prop-2-enylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).