(3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate

C30H30NO10- — CID 91819952

IUPAC(3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate
SMILESCOc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(=O)C(C(N)=O)=C([O-])[C@@]1(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)/p-1/t23-,28-,29-,30+/m0/s1
InChIKeyFNSQKFOXORBCCC-WBWZXODPSA-M
MW564.57 g/mol
LogP0.58
Rot. Bonds2

About (3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate

(3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate (PubChem CID 91819952) has the molecular formula C30H30NO10- and a molecular weight of 564.57 g/mol. Its IUPAC name is (3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate.

Molecular Properties

Compound Name(3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate
PubChem CID91819952
Molecular FormulaC30H30NO10-
Molecular Weight564.57 g/mol
Exact Mass564.19
IUPAC Name(3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate
SMILESCOc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(=O)C(C(N)=O)=C([O-])[C@@]1(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)/p-1/t23-,28-,29-,30+/m0/s1
InChIKeyFNSQKFOXORBCCC-WBWZXODPSA-M
XLogP0.58
TPSA210.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 50.58
H-Bond Donors ≤ 56
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'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate?
The IUPAC name of (3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate (CID 91819952) is (3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate.
What is the SMILES notation for (3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate?
The canonical SMILES for (3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate is COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(=O)C(C(N)=O)=C([O-])[C@@]1(O)C3=O.
What is the InChIKey of (3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate?
The InChIKey is FNSQKFOXORBCCC-WBWZXODPSA-M. 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)/p-1/t23-,28-,29-,30+/m0/s1.
What are the key properties of (3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate?
(3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate has a molecular weight of 564.57 g/mol, XLogP of 0.58, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4'S,6S,9'S)-7'-carbamoyl-3',4',9',12',14'-pentahydroxy-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]-8'-olate is sourced from PubChem (CID 91819952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).