2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol

C51H43IO3 — CID 90222072

IUPAC2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol
SMILESCc1ccc2c3c(ccc2c1)Oc1ccc2cc(O)ccc2c1C3c1ccc(C2[C@H]3C4C=CC(O)=CC4=CC[C@H]3CC[C@H]3CC=C4C=C(I)C=CC4[C@@H]23)cc1
InChIInChI=1S/C51H43IO3/c1-28-2-18-42-33(24-28)13-22-44-50(42)49(51-43-21-17-39(54)27-36(43)14-23-45(51)55-44)32-7-5-31(6-8-32)48-46-29(9-11-34-25-37(52)15-19-40(34)46)3-4-30-10-12-35-26-38(53)16-20-41(35)47(30)48/h2,5-8,11-27,29-30,40-41,46-49,53-54H,3-4,9-10H2,1H3/t29-,30+,40?,41?,46-,47+,48?,49?/m0/s1
InChIKeyVACSPWPFRBAESC-ZERCFLQSSA-N
MW830.81 g/mol
LogP13.43
Rot. Bonds2

About 2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol

2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol (PubChem CID 90222072) has the molecular formula C51H43IO3 and a molecular weight of 830.81 g/mol. Its IUPAC name is 2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol.

Molecular Properties

Compound Name2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol
PubChem CID90222072
Molecular FormulaC51H43IO3
Molecular Weight830.81 g/mol
Exact Mass830.23
IUPAC Name2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol
SMILESCc1ccc2c3c(ccc2c1)Oc1ccc2cc(O)ccc2c1C3c1ccc(C2[C@H]3C4C=CC(O)=CC4=CC[C@H]3CC[C@H]3CC=C4C=C(I)C=CC4[C@@H]23)cc1
InChIInChI=1S/C51H43IO3/c1-28-2-18-42-33(24-28)13-22-44-50(42)49(51-43-21-17-39(54)27-36(43)14-23-45(51)55-44)32-7-5-31(6-8-32)48-46-29(9-11-34-25-37(52)15-19-40(34)46)3-4-30-10-12-35-26-38(53)16-20-41(35)47(30)48/h2,5-8,11-27,29-30,40-41,46-49,53-54H,3-4,9-10H2,1H3/t29-,30+,40?,41?,46-,47+,48?,49?/m0/s1
InChIKeyVACSPWPFRBAESC-ZERCFLQSSA-N
XLogP13.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.81
LogP ≤ 513.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol?
The IUPAC name of 2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol (CID 90222072) is 2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol.
What is the SMILES notation for 2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol?
The canonical SMILES for 2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol is Cc1ccc2c3c(ccc2c1)Oc1ccc2cc(O)ccc2c1C3c1ccc(C2[C@H]3C4C=CC(O)=CC4=CC[C@H]3CC[C@H]3CC=C4C=C(I)C=CC4[C@@H]23)cc1.
What is the InChIKey of 2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol?
The InChIKey is VACSPWPFRBAESC-ZERCFLQSSA-N. The full InChI is InChI=1S/C51H43IO3/c1-28-2-18-42-33(24-28)13-22-44-50(42)49(51-43-21-17-39(54)27-36(43)14-23-45(51)55-44)32-7-5-31(6-8-32)48-46-29(9-11-34-25-37(52)15-19-40(34)46)3-4-30-10-12-35-26-38(53)16-20-41(35)47(30)48/h2,5-8,11-27,29-30,40-41,46-49,53-54H,3-4,9-10H2,1H3/t29-,30+,40?,41?,46-,47+,48?,49?/m0/s1.
What are the key properties of 2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol?
2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol has a molecular weight of 830.81 g/mol, XLogP of 13.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol is sourced from PubChem (CID 90222072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).