(2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide

C22H27NO3S — CID 101220605

IUPAC(2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide
SMILESCC/C=C1/CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@H]3CC[C@]12C)C=NS(=O)(=O)O5
InChIInChI=1S/C22H27NO3S/c1-3-4-16-6-8-20-18-7-5-14-12-21-15(13-23-27(24,25)26-21)11-19(14)17(18)9-10-22(16,20)2/h4,11-13,17-18,20H,3,5-10H2,1-2H3/b16-4-/t17-,18+,20-,22+/m0/s1
InChIKeyFNNDXXUNDFJLBG-ZRSMMVKPSA-N
MW385.53 g/mol
LogP4.94
Rot. Bonds1

About (2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide

(2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide (PubChem CID 101220605) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide.

Molecular Properties

Compound Name(2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide
PubChem CID101220605
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name(2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide
SMILESCC/C=C1/CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@H]3CC[C@]12C)C=NS(=O)(=O)O5
InChIInChI=1S/C22H27NO3S/c1-3-4-16-6-8-20-18-7-5-14-12-21-15(13-23-27(24,25)26-21)11-19(14)17(18)9-10-22(16,20)2/h4,11-13,17-18,20H,3,5-10H2,1-2H3/b16-4-/t17-,18+,20-,22+/m0/s1
InChIKeyFNNDXXUNDFJLBG-ZRSMMVKPSA-N
XLogP4.94
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide with MolForge

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Related Compounds

ethyl (2E)-2-[(2S,5S,9S,10S)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraen-6-ylidene]acetate
CID 52918378
(5S)-5-methyl-17,17-dioxo-N-propyl-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaene-6-carboxamide
CID 171989366
(5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),6,13,15(20),18-pentaen-6-yl)-(3-propylaziridin-2-yl)methanone
CID 163929914
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 139263490
(13S)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 91275841
(13S,17E)-2-ethyl-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 58636481
(17Z)-2-benzyl-3-ethenyl-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 143730671
(8S,9S,13S,14S)-2-ethyl-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 69274004
(17E)-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 66959776
O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine
CID 54545793

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide?
The IUPAC name of (2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide (CID 101220605) is (2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide.
What is the SMILES notation for (2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide?
The canonical SMILES for (2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide is CC/C=C1/CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@H]3CC[C@]12C)C=NS(=O)(=O)O5.
What is the InChIKey of (2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide?
The InChIKey is FNNDXXUNDFJLBG-ZRSMMVKPSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-3-4-16-6-8-20-18-7-5-14-12-21-15(13-23-27(24,25)26-21)11-19(14)17(18)9-10-22(16,20)2/h4,11-13,17-18,20H,3,5-10H2,1-2H3/b16-4-/t17-,18+,20-,22+/m0/s1.
What are the key properties of (2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide?
(2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide has a molecular weight of 385.53 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6Z,9S,10S)-5-methyl-6-propylidene-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20),18-tetraene 17,17-dioxide is sourced from PubChem (CID 101220605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).