2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone

C24H33N2O5P — CID 58600640

IUPAC2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone
SMILESCn1ncc2c1C=C1CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@H]3OC(P)O[C@]34C(=O)CO)[C@@]1(C)C2
InChIInChI=1S/C24H33N2O5P/c1-22-8-12-10-25-26(3)16(12)6-13(22)4-5-14-15-7-19-24(18(29)11-27,31-21(32)30-19)23(15,2)9-17(28)20(14)22/h6,10,14-15,17,19-21,27-28H,4-5,7-9,11,32H2,1-3H3/t14-,15-,17-,19+,20+,21?,22-,23-,24+/m0/s1
InChIKeyZNSAVKNXGPBLNQ-PCUIOCPYSA-N
MW460.51 g/mol
LogP2.06
Rot. Bonds2

About 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone

2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone (PubChem CID 58600640) has the molecular formula C24H33N2O5P and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone
PubChem CID58600640
Molecular FormulaC24H33N2O5P
Molecular Weight460.51 g/mol
Exact Mass460.21
IUPAC Name2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone
SMILESCn1ncc2c1C=C1CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@H]3OC(P)O[C@]34C(=O)CO)[C@@]1(C)C2
InChIInChI=1S/C24H33N2O5P/c1-22-8-12-10-25-26(3)16(12)6-13(22)4-5-14-15-7-19-24(18(29)11-27,31-21(32)30-19)23(15,2)9-17(28)20(14)22/h6,10,14-15,17,19-21,27-28H,4-5,7-9,11,32H2,1-3H3/t14-,15-,17-,19+,20+,21?,22-,23-,24+/m0/s1
InChIKeyZNSAVKNXGPBLNQ-PCUIOCPYSA-N
XLogP2.06
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone with MolForge

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Related Compounds

6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid
CID 130293938
1-[(1S,2R,13S,14S,16R,18S,20S,21S,23S)-7-[4-fluoro-3-(morpholin-4-ium-4-ylmethyl)phenyl]-23-hydroxy-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone;2,2,2-trifluoroacetate
CID 158285393
1-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,16,18-trimethyl-7-piperidin-4-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
CID 119081372
ethane;2-hydroxy-1-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-15,17-dien-8-yl]ethanone
CID 91075422
1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(6-chloro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
CID 11049504
methyl (1S,2S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6-carboxylate
CID 18651040
1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
CID 10907172
[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-7-butyl-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate
CID 59809805
(1S,2R,4R,8S,9S,11R,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 163285063
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(2-phenylethyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 11785187
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydrochloride
CID 175383400
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 165172400

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone (CID 58600640) is 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone is Cn1ncc2c1C=C1CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3C[C@H]3OC(P)O[C@]34C(=O)CO)[C@@]1(C)C2.
What is the InChIKey of 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone?
The InChIKey is ZNSAVKNXGPBLNQ-PCUIOCPYSA-N. The full InChI is InChI=1S/C24H33N2O5P/c1-22-8-12-10-25-26(3)16(12)6-13(22)4-5-14-15-7-19-24(18(29)11-27,31-21(32)30-19)23(15,2)9-17(28)20(14)22/h6,10,14-15,17,19-21,27-28H,4-5,7-9,11,32H2,1-3H3/t14-,15-,17-,19+,20+,21?,22-,23-,24+/m0/s1.
What are the key properties of 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone?
2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone has a molecular weight of 460.51 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone is sourced from PubChem (CID 58600640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).