2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate

C29H35NO7 — CID 163079052

IUPAC2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@]1(O)O[C@@]2(CC1=O)C(=O)CC[C@]1(C)[C@]2(O)CC[C@@H]2Cc3c([nH]c4ccccc34)[C@]21C
InChIInChI=1S/C29H35NO7/c1-16(31)36-24(2,3)29(35)22(33)15-27(37-29)21(32)11-12-25(4)26(5)17(10-13-28(25,27)34)14-19-18-8-6-7-9-20(18)30-23(19)26/h6-9,17,30,34-35H,10-15H2,1-5H3/t17-,25+,26+,27+,28-,29+/m1/s1
InChIKeyPWHBDZKTABFTQX-MUQIVTCVSA-N
MW509.60 g/mol
LogP3.25
Rot. Bonds2

About 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate

2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate (PubChem CID 163079052) has the molecular formula C29H35NO7 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate
PubChem CID163079052
Molecular FormulaC29H35NO7
Molecular Weight509.60 g/mol
Exact Mass509.24
IUPAC Name2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@@]1(O)O[C@@]2(CC1=O)C(=O)CC[C@]1(C)[C@]2(O)CC[C@@H]2Cc3c([nH]c4ccccc34)[C@]21C
InChIInChI=1S/C29H35NO7/c1-16(31)36-24(2,3)29(35)22(33)15-27(37-29)21(32)11-12-25(4)26(5)17(10-13-28(25,27)34)14-19-18-8-6-7-9-20(18)30-23(19)26/h6-9,17,30,34-35H,10-15H2,1-5H3/t17-,25+,26+,27+,28-,29+/m1/s1
InChIKeyPWHBDZKTABFTQX-MUQIVTCVSA-N
XLogP3.25
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate with MolForge

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Related Compounds

2-(2',15-dihydroxy-17-methoxy-1,20-dimethyl-3'-oxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,17-pentaene-16,5'-oxolane]-2'-yl)propan-2-yl acetate
CID 85384265
2-[(1S,2R,5R,7R,11R,14S)-11-hydroxy-1,2-dimethyl-8-oxo-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-yl acetate
CID 134146402
[(1S,2R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-yl] acetate
CID 163650720
(1S,2R,5S,10S,13S)-10-hydroxy-1,2-dimethyl-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-8,15(23),16,18,20-pentaen-7-one
CID 146683213
1,2-dimethyl-7-prop-1-en-2-yl-10-oxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
CID 163049717
[(1R,4S,5S,16S,19R,23S,24R)-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8,10,12,20-pentaen-24-yl] acetate
CID 125416569
[(1R,4R,5S,16S,19S,23R,24R)-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8,10,12,20-pentaen-24-yl] 2-hydroxy-2-methylpropanoate
CID 170989928
[(1R,4S,5S,16S,19R,23S,24R)-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8,10,12,20-pentaen-24-yl] 2-hydroxy-2-methylpropanoate
CID 125416357
(1R,4S,5R,16R,19R,23S)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 163190134
15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione
CID 163183240
2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
CID 14166138
(1R,2S,13S,16S,17R,19S,20S,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-21,23,26-trioxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol
CID 155283613

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate?
The IUPAC name of 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate (CID 163079052) is 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@@]1(O)O[C@@]2(CC1=O)C(=O)CC[C@]1(C)[C@]2(O)CC[C@@H]2Cc3c([nH]c4ccccc34)[C@]21C.
What is the InChIKey of 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate?
The InChIKey is PWHBDZKTABFTQX-MUQIVTCVSA-N. The full InChI is InChI=1S/C29H35NO7/c1-16(31)36-24(2,3)29(35)22(33)15-27(37-29)21(32)11-12-25(4)26(5)17(10-13-28(25,27)34)14-19-18-8-6-7-9-20(18)30-23(19)26/h6-9,17,30,34-35H,10-15H2,1-5H3/t17-,25+,26+,27+,28-,29+/m1/s1.
What are the key properties of 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate?
2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate has a molecular weight of 509.60 g/mol, XLogP of 3.25, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate is sourced from PubChem (CID 163079052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).