(4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H34N2O7 — CID 68635798

IUPAC(4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCc1cc(C2=CCCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C29H34N2O7/c1-4-13-10-17(14-8-6-5-7-9-14)23(32)20-16(13)11-15-12-18-22(31(2)3)25(34)21(28(30)37)27(36)29(18,38)26(35)19(15)24(20)33/h8,10,15,18,22,32-33,36,38H,4-7,9,11-12H2,1-3H3,(H2,30,37)/t15-,18-,22-,29-/m0/s1
InChIKeyDWQHBSRTZNBFRK-MGVDVOGZSA-N
MW522.60 g/mol
LogP2.48
Rot. Bonds4

About (4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 68635798) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID68635798
Molecular FormulaC29H34N2O7
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Name(4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCc1cc(C2=CCCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C29H34N2O7/c1-4-13-10-17(14-8-6-5-7-9-14)23(32)20-16(13)11-15-12-18-22(31(2)3)25(34)21(28(30)37)27(36)29(18,38)26(35)19(15)24(20)33/h8,10,15,18,22,32-33,36,38H,4-7,9,11-12H2,1-3H3,(H2,30,37)/t15-,18-,22-,29-/m0/s1
InChIKeyDWQHBSRTZNBFRK-MGVDVOGZSA-N
XLogP2.48
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
(4aS,5aR,12aS)-9-(acetamidomethyl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476005
(4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632409
(4S,4aS,5aR,12aR)-7-(aminomethyl)-4-(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 163707433
(4R,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-(4-methylpentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 162185381
(4aS,5aR,12aR)-9-[2-(cyclohexen-1-yl)ethynyl]-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632620
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[(3-methylbutanoylamino)methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505994
4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118505112
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[(dimethylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 159907261
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-pentyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708808
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(ethylaminomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653996

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 68635798) is (4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCc1cc(C2=CCCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is DWQHBSRTZNBFRK-MGVDVOGZSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-4-13-10-17(14-8-6-5-7-9-14)23(32)20-16(13)11-15-12-18-22(31(2)3)25(34)21(28(30)37)27(36)29(18,38)26(35)19(15)24(20)33/h8,10,15,18,22,32-33,36,38H,4-7,9,11-12H2,1-3H3,(H2,30,37)/t15-,18-,22-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 2.48, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-(cyclohexen-1-yl)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 68635798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).