(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone

C34H41NO11 — CID 91820466

IUPAC(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone
SMILESC/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC1=O)C4=O
InChIInChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34-/m0/s1
InChIKeyVCKBLTRSSYIXLX-KATQMFCOSA-N
MW639.70 g/mol
LogP2.41
Rot. Bonds

About (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone

(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone (PubChem CID 91820466) has the molecular formula C34H41NO11 and a molecular weight of 639.70 g/mol. Its IUPAC name is (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone.

Molecular Properties

Compound Name(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone
PubChem CID91820466
Molecular FormulaC34H41NO11
Molecular Weight639.70 g/mol
Exact Mass639.27
IUPAC Name(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone
SMILESC/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC1=O)C4=O
InChIInChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34-/m0/s1
InChIKeyVCKBLTRSSYIXLX-KATQMFCOSA-N
XLogP2.41
TPSA199.92 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?
The IUPAC name of (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone (CID 91820466) is (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone.
What is the SMILES notation for (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?
The canonical SMILES for (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC1=O)C4=O.
What is the InChIKey of (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?
The InChIKey is VCKBLTRSSYIXLX-KATQMFCOSA-N. The full InChI is InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34-/m0/s1.
What are the key properties of (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone?
(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone has a molecular weight of 639.70 g/mol, XLogP of 2.41, 0 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone is sourced from PubChem (CID 91820466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).