(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C33H38N4O9S — CID 90756923

IUPAC(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC#Cc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]4C[C@H]2C3)cc1
InChIInChI=1S/C33H38N4O9S/c1-16-8-10-19(11-9-16)47(45,46)35-12-6-7-17-15-22(36(2)3)20-13-18-14-21-26(37(4)5)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(39)24(20)27(17)38/h8-11,15,18,21,23,25-26,29,35,38,40,44H,12-14H2,1-5H3,(H2,34,43)/t18-,21-,23?,25?,26-,29?,33-/m1/s1
InChIKeyPYABRNPYUKVSQR-VAJOYJTOSA-N
MW666.75 g/mol
LogP-0.64
Rot. Bonds6

About (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90756923) has the molecular formula C33H38N4O9S and a molecular weight of 666.75 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID90756923
Molecular FormulaC33H38N4O9S
Molecular Weight666.75 g/mol
Exact Mass666.24
IUPAC Name(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC#Cc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]4C[C@H]2C3)cc1
InChIInChI=1S/C33H38N4O9S/c1-16-8-10-19(11-9-16)47(45,46)35-12-6-7-17-15-22(36(2)3)20-13-18-14-21-26(37(4)5)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(39)24(20)27(17)38/h8-11,15,18,21,23,25-26,29,35,38,40,44H,12-14H2,1-5H3,(H2,34,43)/t18-,21-,23?,25?,26-,29?,33-/m1/s1
InChIKeyPYABRNPYUKVSQR-VAJOYJTOSA-N
XLogP-0.64
TPSA207.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90942731
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(3-methylbutanoylamino)methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90990388
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91446485
(4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91047821
(4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 123801570
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91272321
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90952846
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(3-phenylprop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91400169
(4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91414820
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(3-phenylprop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91605829
(4S,4aS,5aR,12aS)-9-[(2-aminopropylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91115461
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[4-(2-oxobutyl)phenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91035224

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90756923) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is Cc1ccc(S(=O)(=O)NCC#Cc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@@]4(O)C(=O)C(C(N)=O)C(O)[C@H](N(C)C)[C@H]4C[C@H]2C3)cc1.
What is the InChIKey of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is PYABRNPYUKVSQR-VAJOYJTOSA-N. The full InChI is InChI=1S/C33H38N4O9S/c1-16-8-10-19(11-9-16)47(45,46)35-12-6-7-17-15-22(36(2)3)20-13-18-14-21-26(37(4)5)29(40)25(32(34)43)31(42)33(21,44)30(41)23(18)28(39)24(20)27(17)38/h8-11,15,18,21,23,25-26,29,35,38,40,44H,12-14H2,1-5H3,(H2,34,43)/t18-,21-,23?,25?,26-,29?,33-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 666.75 g/mol, XLogP of -0.64, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[3-[(4-methylphenyl)sulfonylamino]prop-1-ynyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90756923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).