(12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione

C29H27N9O8 — CID 46887534

IUPAC(12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione
SMILESCNCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C29H27N9O8/c1-13(2)21-29-37-20(12-46-29)28-36-17(11-45-28)25-32-15(7-41-25)22(39)31-14(5-4-6-30-3)24-34-19(9-43-24)27-35-18(10-44-27)26-33-16(8-42-26)23(40)38-21/h7-14,21,30H,4-6H2,1-3H3,(H,31,39)(H,38,40)/t14-,21-/m0/s1
InChIKeyAYOSZODSUZSKJC-QKKBWIMNSA-N
MW629.59 g/mol
LogP4.19
Rot. Bonds5

About (12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione

(12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione (PubChem CID 46887534) has the molecular formula C29H27N9O8 and a molecular weight of 629.59 g/mol. Its IUPAC name is (12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione.

Molecular Properties

Compound Name(12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione
PubChem CID46887534
Molecular FormulaC29H27N9O8
Molecular Weight629.59 g/mol
Exact Mass629.20
IUPAC Name(12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione
SMILESCNCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C29H27N9O8/c1-13(2)21-29-37-20(12-46-29)28-36-17(11-45-28)25-32-15(7-41-25)22(39)31-14(5-4-6-30-3)24-34-19(9-43-24)27-35-18(10-44-27)26-33-16(8-42-26)23(40)38-21/h7-14,21,30H,4-6H2,1-3H3,(H,31,39)(H,38,40)/t14-,21-/m0/s1
InChIKeyAYOSZODSUZSKJC-QKKBWIMNSA-N
XLogP4.19
TPSA226.41 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione?
The IUPAC name of (12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione (CID 46887534) is (12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione.
What is the SMILES notation for (12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione?
The canonical SMILES for (12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione is CNCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of (12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione?
The InChIKey is AYOSZODSUZSKJC-QKKBWIMNSA-N. The full InChI is InChI=1S/C29H27N9O8/c1-13(2)21-29-37-20(12-46-29)28-36-17(11-45-28)25-32-15(7-41-25)22(39)31-14(5-4-6-30-3)24-34-19(9-43-24)27-35-18(10-44-27)26-33-16(8-42-26)23(40)38-21/h7-14,21,30H,4-6H2,1-3H3,(H,31,39)(H,38,40)/t14-,21-/m0/s1.
What are the key properties of (12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione?
(12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione has a molecular weight of 629.59 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,27S)-12-[3-(methylamino)propyl]-27-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione is sourced from PubChem (CID 46887534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).