[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate

C27H30N2O8S2 — CID 100970950

IUPAC[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(=O)CC)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@H]21
InChIInChI=1S/C27H30N2O8S2/c1-3-5-6-7-17(31)35-15-9-13-11-27-25(33)28-18-12(8-14(20-22(18)36-20)34-16(30)4-2)10-26(28,38-39-27)24(32)29(27)19(13)23-21(15)37-23/h8-9,14-15,18-23H,3-7,10-11H2,1-2H3/t14-,15-,18-,19-,20-,21-,22+,23+,26+,27+/m0/s1
InChIKeyRZPKGCBEMZWJQT-ZCZPNVCWSA-N
MW574.68 g/mol
LogP2.22
Rot. Bonds7

About [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate

[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate (PubChem CID 100970950) has the molecular formula C27H30N2O8S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate.

Molecular Properties

Compound Name[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate
PubChem CID100970950
Molecular FormulaC27H30N2O8S2
Molecular Weight574.68 g/mol
Exact Mass574.14
IUPAC Name[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(=O)CC)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@H]21
InChIInChI=1S/C27H30N2O8S2/c1-3-5-6-7-17(31)35-15-9-13-11-27-25(33)28-18-12(8-14(20-22(18)36-20)34-16(30)4-2)10-26(28,38-39-27)24(32)29(27)19(13)23-21(15)37-23/h8-9,14-15,18-23H,3-7,10-11H2,1-2H3/t14-,15-,18-,19-,20-,21-,22+,23+,26+,27+/m0/s1
InChIKeyRZPKGCBEMZWJQT-ZCZPNVCWSA-N
XLogP2.22
TPSA118.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate with MolForge

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Related Compounds

[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate
CID 25220878
(19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl) butanoate
CID 78182189
[(5R)-19-acetyloxy-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] butanoate
CID 130451773
(6-methoxy-2-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) pentanoate
CID 156841489
cyclopropyl decanoate
CID 154321154
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
(3-oxo-1H-2-benzofuran-1-yl) heptanoate
CID 10753938
(2-oxooxan-3-yl) hexanoate
CID 154966078
[(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate
CID 25034405
[(1S,2S,6S)-4-[(2-hexanoyloxybenzoyl)amino]-5,5-dimethoxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] hexanoate
CID 53310069
(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate
CID 140554501
[(Z)-[(3R,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-ylidene]methyl] hexanoate
CID 145328877

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate?
The IUPAC name of [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate (CID 100970950) is [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate.
What is the SMILES notation for [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate?
The canonical SMILES for [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate is CCCCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(=O)CC)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@H]21.
What is the InChIKey of [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate?
The InChIKey is RZPKGCBEMZWJQT-ZCZPNVCWSA-N. The full InChI is InChI=1S/C27H30N2O8S2/c1-3-5-6-7-17(31)35-15-9-13-11-27-25(33)28-18-12(8-14(20-22(18)36-20)34-16(30)4-2)10-26(28,38-39-27)24(32)29(27)19(13)23-21(15)37-23/h8-9,14-15,18-23H,3-7,10-11H2,1-2H3/t14-,15-,18-,19-,20-,21-,22+,23+,26+,27+/m0/s1.
What are the key properties of [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate?
[(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate has a molecular weight of 574.68 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-2,13-dioxo-19-propanoyloxy-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.01,14.03,12.04,10.05,7.015,21.016,18]tetracosa-9,20-dien-8-yl] hexanoate is sourced from PubChem (CID 100970950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).