(5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one

C42H48N4O7 — CID 163176008

IUPAC(5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc2c(cc1O)OC#CC1(CCCC1)[C@@H]1C#C[C@H](O)c3ccc(C(N)N)cc3CC3=CN=C4CN(C=C34)[C@@H]1O2
InChIInChI=1S/C42H48N4O7/c1-2-5-29(47)19-31(49)20-30(48)8-6-25-18-39-38(21-37(25)51)52-15-14-42(12-3-4-13-42)34-10-11-36(50)32-9-7-26(40(43)44)16-27(32)17-28-22-45-35-24-46(23-33(28)35)41(34)53-39/h7,9,16,18,21-23,29,31,34,36,40-41,47,49-51H,2-6,8,12-13,17,19-20,24,43-44H2,1H3/t29-,31+,34+,36-,41+/m0/s1
InChIKeyXGSYWGCMCGBVKZ-OBYZWBQOSA-N
MW720.87 g/mol
LogP4.18
Rot. Bonds10

About (5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one

(5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one (PubChem CID 163176008) has the molecular formula C42H48N4O7 and a molecular weight of 720.87 g/mol. Its IUPAC name is (5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name(5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
PubChem CID163176008
Molecular FormulaC42H48N4O7
Molecular Weight720.87 g/mol
Exact Mass720.35
IUPAC Name(5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc2c(cc1O)OC#CC1(CCCC1)[C@@H]1C#C[C@H](O)c3ccc(C(N)N)cc3CC3=CN=C4CN(C=C34)[C@@H]1O2
InChIInChI=1S/C42H48N4O7/c1-2-5-29(47)19-31(49)20-30(48)8-6-25-18-39-38(21-37(25)51)52-15-14-42(12-3-4-13-42)34-10-11-36(50)32-9-7-26(40(43)44)16-27(32)17-28-22-45-35-24-46(23-33(28)35)41(34)53-39/h7,9,16,18,21-23,29,31,34,36,40-41,47,49-51H,2-6,8,12-13,17,19-20,24,43-44H2,1H3/t29-,31+,34+,36-,41+/m0/s1
InChIKeyXGSYWGCMCGBVKZ-OBYZWBQOSA-N
XLogP4.18
TPSA184.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 54.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
The IUPAC name of (5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one (CID 163176008) is (5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one.
What is the SMILES notation for (5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
The canonical SMILES for (5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one is CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc2c(cc1O)OC#CC1(CCCC1)[C@@H]1C#C[C@H](O)c3ccc(C(N)N)cc3CC3=CN=C4CN(C=C34)[C@@H]1O2.
What is the InChIKey of (5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
The InChIKey is XGSYWGCMCGBVKZ-OBYZWBQOSA-N. The full InChI is InChI=1S/C42H48N4O7/c1-2-5-29(47)19-31(49)20-30(48)8-6-25-18-39-38(21-37(25)51)52-15-14-42(12-3-4-13-42)34-10-11-36(50)32-9-7-26(40(43)44)16-27(32)17-28-22-45-35-24-46(23-33(28)35)41(34)53-39/h7,9,16,18,21-23,29,31,34,36,40-41,47,49-51H,2-6,8,12-13,17,19-20,24,43-44H2,1H3/t29-,31+,34+,36-,41+/m0/s1.
What are the key properties of (5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one?
(5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one has a molecular weight of 720.87 g/mol, XLogP of 4.18, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-[(2R,14S,17S)-21-(diaminomethyl)-7,17-dihydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,27,29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 163176008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).