3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide

C30H31NO10 — CID 54679209

IUPAC3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide
SMILESCOc1cc(O)c2c(O)c3c(c4c2c1C1(C4)C(C)=CCCC1(C)C)C(O)C1(O)CC(=O)C(C(N)=O)=C(O)C1(O)C3=O
InChIInChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)
InChIKeyFNSQKFOXORBCCC-UHFFFAOYSA-N
MW565.58 g/mol
LogP1.78
Rot. Bonds2

About 3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide

3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide (PubChem CID 54679209) has the molecular formula C30H31NO10 and a molecular weight of 565.58 g/mol. Its IUPAC name is 3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide.

Molecular Properties

Compound Name3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide
PubChem CID54679209
Molecular FormulaC30H31NO10
Molecular Weight565.58 g/mol
Exact Mass565.19
IUPAC Name3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide
SMILESCOc1cc(O)c2c(O)c3c(c4c2c1C1(C4)C(C)=CCCC1(C)C)C(O)C1(O)CC(=O)C(C(N)=O)=C(O)C1(O)C3=O
InChIInChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)
InChIKeyFNSQKFOXORBCCC-UHFFFAOYSA-N
XLogP1.78
TPSA207.84 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 51.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide?
The IUPAC name of 3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide (CID 54679209) is 3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide.
What is the SMILES notation for 3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide?
The canonical SMILES for 3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide is COc1cc(O)c2c(O)c3c(c4c2c1C1(C4)C(C)=CCCC1(C)C)C(O)C1(O)CC(=O)C(C(N)=O)=C(O)C1(O)C3=O.
What is the InChIKey of 3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide?
The InChIKey is FNSQKFOXORBCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38).
What are the key properties of 3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide?
3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide has a molecular weight of 565.58 g/mol, XLogP of 1.78, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide is sourced from PubChem (CID 54679209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).