(7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione

C30H24O9 — CID 136707783

IUPAC(7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione
SMILESC[C@@H]1O[C@@H](C)[C@H]2O[C@@]3(O)CC(O)=c4c(=O)c5c6c7c4c3c3c2c1c(O)c1c(=O)cc(c7c31)O[C@H]6[C@H](C)O[C@H]5C
InChIInChI=1S/C30H24O9/c1-7-14-23-20-18-13(38-28(23)9(3)36-7)5-11(31)16-19(18)22-24-15(26(16)33)8(2)37-10(4)29(24)39-30(35)6-12(32)17(27(14)34)21(20)25(22)30/h5,7-10,28-29,32-33,35H,6H2,1-4H3/t7-,8-,9-,10-,28-,29+,30-/m0/s1
InChIKeyIBXQTWAKGPSPNQ-YORBBCIJSA-N
MW528.51 g/mol
LogP3.41
Rot. Bonds

About (7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione

(7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione (PubChem CID 136707783) has the molecular formula C30H24O9 and a molecular weight of 528.51 g/mol. Its IUPAC name is (7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione.

Molecular Properties

Compound Name(7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione
PubChem CID136707783
Molecular FormulaC30H24O9
Molecular Weight528.51 g/mol
Exact Mass528.14
IUPAC Name(7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione
SMILESC[C@@H]1O[C@@H](C)[C@H]2O[C@@]3(O)CC(O)=c4c(=O)c5c6c7c4c3c3c2c1c(O)c1c(=O)cc(c7c31)O[C@H]6[C@H](C)O[C@H]5C
InChIInChI=1S/C30H24O9/c1-7-14-23-20-18-13(38-28(23)9(3)36-7)5-11(31)16-19(18)22-24-15(26(16)33)8(2)37-10(4)29(24)39-30(35)6-12(32)17(27(14)34)21(20)25(22)30/h5,7-10,28-29,32-33,35H,6H2,1-4H3/t7-,8-,9-,10-,28-,29+,30-/m0/s1
InChIKeyIBXQTWAKGPSPNQ-YORBBCIJSA-N
XLogP3.41
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione with MolForge

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Related Compounds

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CID 162946332
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(9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione
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CID 162921003
21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.01,10.04,9.08,13.011,20.012,17]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione
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CID 135921651
(19S)-5,15,19,22-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
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5-methyl-1,3a,5,6-tetrahydropyrano[3,2-d][1,3]oxazol-2-one
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CID 11623082
6-[[(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170455959
4-(dimethylamino)-7,9-difluoro-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione?
The IUPAC name of (7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione (CID 136707783) is (7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione.
What is the SMILES notation for (7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione?
The canonical SMILES for (7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione is C[C@@H]1O[C@@H](C)[C@H]2O[C@@]3(O)CC(O)=c4c(=O)c5c6c7c4c3c3c2c1c(O)c1c(=O)cc(c7c31)O[C@H]6[C@H](C)O[C@H]5C.
What is the InChIKey of (7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione?
The InChIKey is IBXQTWAKGPSPNQ-YORBBCIJSA-N. The full InChI is InChI=1S/C30H24O9/c1-7-14-23-20-18-13(38-28(23)9(3)36-7)5-11(31)16-19(18)22-24-15(26(16)33)8(2)37-10(4)29(24)39-30(35)6-12(32)17(27(14)34)21(20)25(22)30/h5,7-10,28-29,32-33,35H,6H2,1-4H3/t7-,8-,9-,10-,28-,29+,30-/m0/s1.
What are the key properties of (7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione?
(7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione has a molecular weight of 528.51 g/mol, XLogP of 3.41, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S,10R,18S,20S,21S,23S)-16,23,25-trihydroxy-7,9,18,20-tetramethyl-8,11,19,22-tetraoxanonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-1(29),2(15),3,5,12,16,25,27-octaene-14,30-dione is sourced from PubChem (CID 136707783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).