(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C37H47N3O8 — CID 91566762

IUPAC(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(C2=CC=C(CC3CCC(CCO)CC3)C2)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)C1C2=O
InChIInChI=1S/C37H47N3O8/c1-39(2)26-17-23(21-10-9-20(14-21)13-19-7-5-18(6-8-19)11-12-41)31(42)28-24(26)15-22-16-25-30(40(3)4)33(44)29(36(38)47)35(46)37(25,48)34(45)27(22)32(28)43/h9-10,17-19,22,25,27,29-30,41-42,48H,5-8,11-16H2,1-4H3,(H2,38,47)/t18?,19?,22-,25-,27?,29?,30-,37-/m0/s1
InChIKeyMQEYTQIKOUGKBC-XYXXDOHRSA-N
MW661.80 g/mol
LogP2.23
Rot. Bonds8

About (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91566762) has the molecular formula C37H47N3O8 and a molecular weight of 661.80 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91566762
Molecular FormulaC37H47N3O8
Molecular Weight661.80 g/mol
Exact Mass661.34
IUPAC Name(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(C2=CC=C(CC3CCC(CCO)CC3)C2)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)C1C2=O
InChIInChI=1S/C37H47N3O8/c1-39(2)26-17-23(21-10-9-20(14-21)13-19-7-5-18(6-8-19)11-12-41)31(42)28-24(26)15-22-16-25-30(40(3)4)33(44)29(36(38)47)35(46)37(25,48)34(45)27(22)32(28)43/h9-10,17-19,22,25,27,29-30,41-42,48H,5-8,11-16H2,1-4H3,(H2,38,47)/t18?,19?,22-,25-,27?,29?,30-,37-/m0/s1
InChIKeyMQEYTQIKOUGKBC-XYXXDOHRSA-N
XLogP2.23
TPSA178.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.80
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)cyclohexyl]methyl]furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90690678
(4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91351921
(4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91133781
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91237509
(4S,4aS,5aR,12aS)-9-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886042
(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-diazonium
CID 123625214
(4aR,5aS,12aR)-7-[4-(2-cyclohexylethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91000392
(4S,4aS,5aR,12aS)-9-(3,4-difluorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90705340
(4S,4aS,5aR,12aS)-9-(3-chlorophenyl)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91576589
(4S,4aS,5aR,12aS)-9-cyano-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91415514
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123713255

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91566762) is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(C2=CC=C(CC3CCC(CCO)CC3)C2)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)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is MQEYTQIKOUGKBC-XYXXDOHRSA-N. The full InChI is InChI=1S/C37H47N3O8/c1-39(2)26-17-23(21-10-9-20(14-21)13-19-7-5-18(6-8-19)11-12-41)31(42)28-24(26)15-22-16-25-30(40(3)4)33(44)29(36(38)47)35(46)37(25,48)34(45)27(22)32(28)43/h9-10,17-19,22,25,27,29-30,41-42,48H,5-8,11-16H2,1-4H3,(H2,38,47)/t18?,19?,22-,25-,27?,29?,30-,37-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 661.80 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[4-[[4-(2-hydroxyethyl)cyclohexyl]methyl]cyclopenta-1,3-dien-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91566762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).