(5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one

C38H42N4O7 — CID 162849755

IUPAC(5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc2c(cc1O)OC#CC[C@H]1C#C[C@@H](O)c3ccc(C(N)N)cc3Cc3c[nH]c4cn(cc34)[C@H]1O2
InChIInChI=1S/C38H42N4O7/c1-2-4-27(43)16-29(45)17-28(44)9-6-23-15-36-35(18-34(23)47)48-12-3-5-22-8-11-33(46)30-10-7-24(37(39)40)13-25(30)14-26-19-41-32-21-42(20-31(26)32)38(22)49-36/h7,10,13,15,18-22,27,29,33,37-38,41,43,45-47H,2,4-6,9,14,16-17,39-40H2,1H3/t22-,27-,29+,33+,38-/m0/s1
InChIKeyDGFMFDDXGTXFNN-HDOGYUHDSA-N
MW666.78 g/mol
LogP3.97
Rot. Bonds10

About (5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one

(5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one (PubChem CID 162849755) has the molecular formula C38H42N4O7 and a molecular weight of 666.78 g/mol. Its IUPAC name is (5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one.

Molecular Properties

Compound Name(5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one
PubChem CID162849755
Molecular FormulaC38H42N4O7
Molecular Weight666.78 g/mol
Exact Mass666.31
IUPAC Name(5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one
SMILESCCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc2c(cc1O)OC#CC[C@H]1C#C[C@@H](O)c3ccc(C(N)N)cc3Cc3c[nH]c4cn(cc34)[C@H]1O2
InChIInChI=1S/C38H42N4O7/c1-2-4-27(43)16-29(45)17-28(44)9-6-23-15-36-35(18-34(23)47)48-12-3-5-22-8-11-33(46)30-10-7-24(37(39)40)13-25(30)14-26-19-41-32-21-42(20-31(26)32)38(22)49-36/h7,10,13,15,18-22,27,29,33,37-38,41,43,45-47H,2,4-6,9,14,16-17,39-40H2,1H3/t22-,27-,29+,33+,38-/m0/s1
InChIKeyDGFMFDDXGTXFNN-HDOGYUHDSA-N
XLogP3.97
TPSA189.21 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 53.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one?
The IUPAC name of (5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one (CID 162849755) is (5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one.
What is the SMILES notation for (5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one?
The canonical SMILES for (5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one is CCC[C@H](O)C[C@@H](O)CC(=O)CCc1cc2c(cc1O)OC#CC[C@H]1C#C[C@@H](O)c3ccc(C(N)N)cc3Cc3c[nH]c4cn(cc34)[C@H]1O2.
What is the InChIKey of (5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one?
The InChIKey is DGFMFDDXGTXFNN-HDOGYUHDSA-N. The full InChI is InChI=1S/C38H42N4O7/c1-2-4-27(43)16-29(45)17-28(44)9-6-23-15-36-35(18-34(23)47)48-12-3-5-22-8-11-33(46)30-10-7-24(37(39)40)13-25(30)14-26-19-41-32-21-42(20-31(26)32)38(22)49-36/h7,10,13,15,18-22,27,29,33,37-38,41,43,45-47H,2,4-6,9,14,16-17,39-40H2,1H3/t22-,27-,29+,33+,38-/m0/s1.
What are the key properties of (5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one?
(5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one has a molecular weight of 666.78 g/mol, XLogP of 3.97, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-[(2S,14S,17R)-21-(diaminomethyl)-7,17-dihydroxy-3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyn-6-yl]-5,7-dihydroxydecan-3-one is sourced from PubChem (CID 162849755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).