(4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

C29H34N4O8 — CID 58676893

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)ccc(C(=O)CNCc5cccn5C)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C29H34N4O8/c1-32(2)23-17-10-13-9-16-15(19(35)12-31-11-14-5-4-8-33(14)3)6-7-18(34)21(16)24(36)20(13)26(38)29(17,41)27(39)22(25(23)37)28(30)40/h4-8,13,17,20,23,26,31,34,38-39,41H,9-12H2,1-3H3,(H2,30,40)/t13-,17-,20?,23-,26?,29-/m0/s1
InChIKeyJHLIDERURRCANJ-HXEZVWLVSA-N
MW566.61 g/mol
LogP-0.40
Rot. Bonds7

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide (PubChem CID 58676893) has the molecular formula C29H34N4O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
PubChem CID58676893
Molecular FormulaC29H34N4O8
Molecular Weight566.61 g/mol
Exact Mass566.24
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)ccc(C(=O)CNCc5cccn5C)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C29H34N4O8/c1-32(2)23-17-10-13-9-16-15(19(35)12-31-11-14-5-4-8-33(14)3)6-7-18(34)21(16)24(36)20(13)26(38)29(17,41)27(39)22(25(23)37)28(30)40/h4-8,13,17,20,23,26,31,34,38-39,41H,9-12H2,1-3H3,(H2,30,40)/t13-,17-,20?,23-,26?,29-/m0/s1
InChIKeyJHLIDERURRCANJ-HXEZVWLVSA-N
XLogP-0.40
TPSA195.42 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide (CID 58676893) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)ccc(C(=O)CNCc5cccn5C)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
The InChIKey is JHLIDERURRCANJ-HXEZVWLVSA-N. The full InChI is InChI=1S/C29H34N4O8/c1-32(2)23-17-10-13-9-16-15(19(35)12-31-11-14-5-4-8-33(14)3)6-7-18(34)21(16)24(36)20(13)26(38)29(17,41)27(39)22(25(23)37)28(30)40/h4-8,13,17,20,23,26,31,34,38-39,41H,9-12H2,1-3H3,(H2,30,40)/t13-,17-,20?,23-,26?,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide has a molecular weight of 566.61 g/mol, XLogP of -0.40, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-1,10,12,12a-tetrahydroxy-7-[2-[(1-methylpyrrol-2-yl)methylamino]acetyl]-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58676893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).