(4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C34H35N5O9 — CID 140505917

IUPAC(4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1c2ccc(NC(=O)Nc3cccc4ccccc34)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C34H35N5O9/c1-38(2)24-16-12-13-18(37-33(47)36-17-11-7-9-14-8-5-6-10-15(14)17)26(40)19(16)27(41)21-20(24)28(42)23-25(39(3)4)29(43)22(32(35)46)31(45)34(23,48)30(21)44/h5-13,20,23-25,28,40-42,45,48H,1-4H3,(H2,35,46)(H2,36,37,47)/t20-,23+,24?,25-,28-,34-/m0/s1
InChIKeyWOXAXYHHHUJEOV-XEOHGCRGSA-N
MW657.68 g/mol
LogP1.79
Rot. Bonds5

About (4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505917) has the molecular formula C34H35N5O9 and a molecular weight of 657.68 g/mol. Its IUPAC name is (4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID140505917
Molecular FormulaC34H35N5O9
Molecular Weight657.68 g/mol
Exact Mass657.24
IUPAC Name(4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)C1c2ccc(NC(=O)Nc3cccc4ccccc34)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C34H35N5O9/c1-38(2)24-16-12-13-18(37-33(47)36-17-11-7-9-14-8-5-6-10-15(14)17)26(40)19(16)27(41)21-20(24)28(42)23-25(39(3)4)29(43)22(32(35)46)31(45)34(23,48)30(21)44/h5-13,20,23-25,28,40-42,45,48H,1-4H3,(H2,35,46)(H2,36,37,47)/t20-,23+,24?,25-,28-,34-/m0/s1
InChIKeyWOXAXYHHHUJEOV-XEOHGCRGSA-N
XLogP1.79
TPSA225.99 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 51.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54710809
(4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550711
N-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl bromide
CID 54719232
(4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 67550582
(4S,12aR)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550805
(4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67551143
(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
CID 67706153
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741678
9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54704038
(4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid
CID 146030464
(4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54684381
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 72654184

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505917) is (4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)C1c2ccc(NC(=O)Nc3cccc4ccccc34)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is WOXAXYHHHUJEOV-XEOHGCRGSA-N. The full InChI is InChI=1S/C34H35N5O9/c1-38(2)24-16-12-13-18(37-33(47)36-17-11-7-9-14-8-5-6-10-15(14)17)26(40)19(16)27(41)21-20(24)28(42)23-25(39(3)4)29(43)22(32(35)46)31(45)34(23,48)30(21)44/h5-13,20,23-25,28,40-42,45,48H,1-4H3,(H2,35,46)(H2,36,37,47)/t20-,23+,24?,25-,28-,34-/m0/s1.
What are the key properties of (4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 657.68 g/mol, XLogP of 1.79, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).