1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

C34H37NO15 — CID 67121371

IUPAC1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)O)c(O)c5C3(O)C4=O)C2(C)O)O[C@H]1C
InChIInChI=1S/C34H37NO15/c1-11-7-13-8-18(37)34(49-6)29(42)20-14(28(41)33(34,46)22(13)24(39)19(11)31(43)44)9-15-21(23(20)38)16(36)10-17(32(15,3)45)35-30-27(48-5)25(40)26(47-4)12(2)50-30/h7,9-10,12,18,25-27,30,35,37-40,45-46H,8H2,1-6H3,(H,43,44)/t12-,18?,25+,26-,27+,30-,32?,33?,34?/m0/s1
InChIKeyXMCIKDLRTNCYPH-GYOSOQHXSA-N
MW699.66 g/mol
LogP-0.31
Rot. Bonds6

About 1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (PubChem CID 67121371) has the molecular formula C34H37NO15 and a molecular weight of 699.66 g/mol. Its IUPAC name is 1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.

Molecular Properties

Compound Name1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
PubChem CID67121371
Molecular FormulaC34H37NO15
Molecular Weight699.66 g/mol
Exact Mass699.22
IUPAC Name1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)O)c(O)c5C3(O)C4=O)C2(C)O)O[C@H]1C
InChIInChI=1S/C34H37NO15/c1-11-7-13-8-18(37)34(49-6)29(42)20-14(28(41)33(34,46)22(13)24(39)19(11)31(43)44)9-15-21(23(20)38)16(36)10-17(32(15,3)45)35-30-27(48-5)25(40)26(47-4)12(2)50-30/h7,9-10,12,18,25-27,30,35,37-40,45-46H,8H2,1-6H3,(H,43,44)/t12-,18?,25+,26-,27+,30-,32?,33?,34?/m0/s1
InChIKeyXMCIKDLRTNCYPH-GYOSOQHXSA-N
XLogP-0.31
TPSA258.84 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.66
LogP ≤ 5-0.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze 1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The IUPAC name of 1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (CID 67121371) is 1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.
What is the SMILES notation for 1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The canonical SMILES for 1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is CO[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(O)Cc5cc(C)c(C(=O)O)c(O)c5C3(O)C4=O)C2(C)O)O[C@H]1C.
What is the InChIKey of 1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The InChIKey is XMCIKDLRTNCYPH-GYOSOQHXSA-N. The full InChI is InChI=1S/C34H37NO15/c1-11-7-13-8-18(37)34(49-6)29(42)20-14(28(41)33(34,46)22(13)24(39)19(11)31(43)44)9-15-21(23(20)38)16(36)10-17(32(15,3)45)35-30-27(48-5)25(40)26(47-4)12(2)50-30/h7,9-10,12,18,25-27,30,35,37-40,45-46H,8H2,1-6H3,(H,43,44)/t12-,18?,25+,26-,27+,30-,32?,33?,34?/m0/s1.
What are the key properties of 1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid has a molecular weight of 699.66 g/mol, XLogP of -0.31, 6 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3,12-dimethyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is sourced from PubChem (CID 67121371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).