(3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one

C28H39NO6 — CID 162958885

IUPAC(3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one
SMILESCCCCCC[C@H](C)C(=O)C1=C(O)[C@]2(Oc3cc(O)c(C)c4c3[C@H](O[C@H](C)[C@H]4C)[C@H]2C)N(C)C1=O
InChIInChI=1S/C28H39NO6/c1-8-9-10-11-12-14(2)24(31)23-26(32)28(29(7)27(23)33)17(5)25-22-20(35-28)13-19(30)16(4)21(22)15(3)18(6)34-25/h13-15,17-18,25,30,32H,8-12H2,1-7H3/t14-,15+,17+,18+,25+,28-/m0/s1
InChIKeyYSKWCQSQBCPRCU-ILFNLTJOSA-N
MW485.62 g/mol
LogP5.45
Rot. Bonds7

About (3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one

(3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one (PubChem CID 162958885) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is (3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one.

Molecular Properties

Compound Name(3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one
PubChem CID162958885
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Name(3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one
SMILESCCCCCC[C@H](C)C(=O)C1=C(O)[C@]2(Oc3cc(O)c(C)c4c3[C@H](O[C@H](C)[C@H]4C)[C@H]2C)N(C)C1=O
InChIInChI=1S/C28H39NO6/c1-8-9-10-11-12-14(2)24(31)23-26(32)28(29(7)27(23)33)17(5)25-22-20(35-28)13-19(30)16(4)21(22)15(3)18(6)34-25/h13-15,17-18,25,30,32H,8-12H2,1-7H3/t14-,15+,17+,18+,25+,28-/m0/s1
InChIKeyYSKWCQSQBCPRCU-ILFNLTJOSA-N
XLogP5.45
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one?
The IUPAC name of (3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one (CID 162958885) is (3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one.
What is the SMILES notation for (3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one?
The canonical SMILES for (3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one is CCCCCC[C@H](C)C(=O)C1=C(O)[C@]2(Oc3cc(O)c(C)c4c3[C@H](O[C@H](C)[C@H]4C)[C@H]2C)N(C)C1=O.
What is the InChIKey of (3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one?
The InChIKey is YSKWCQSQBCPRCU-ILFNLTJOSA-N. The full InChI is InChI=1S/C28H39NO6/c1-8-9-10-11-12-14(2)24(31)23-26(32)28(29(7)27(23)33)17(5)25-22-20(35-28)13-19(30)16(4)21(22)15(3)18(6)34-25/h13-15,17-18,25,30,32H,8-12H2,1-7H3/t14-,15+,17+,18+,25+,28-/m0/s1.
What are the key properties of (3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one?
(3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one has a molecular weight of 485.62 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,7R,8S)-4',11-dihydroxy-1',4,7,8,10-pentamethyl-3'-[(2S)-2-methyloctanoyl]spiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,5'-pyrrole]-2'-one is sourced from PubChem (CID 162958885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).