(12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol

C37H34O2 — CID 90222419

IUPAC(12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol
SMILESOC1=CC2=CC[C@H]3CCC4CC=C5C=C(O)C=C[C@H]5C4C(c4cc5ccccc5c5ccccc45)C3C2C=C1
InChIInChI=1S/C37H34O2/c38-27-15-17-30-25(19-27)13-11-22-9-10-23-12-14-26-20-28(39)16-18-31(26)36(23)37(35(22)30)34-21-24-5-1-2-6-29(24)32-7-3-4-8-33(32)34/h1-8,13-23,30-31,35-39H,9-12H2/t22-,23?,30?,31-,35?,36?,37?/m1/s1
InChIKeyAGAPRSUWWOSDJK-MCGPINRSSA-N
MW510.68 g/mol
LogP9.25
Rot. Bonds1

About (12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol

(12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol (PubChem CID 90222419) has the molecular formula C37H34O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is (12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol.

Molecular Properties

Compound Name(12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol
PubChem CID90222419
Molecular FormulaC37H34O2
Molecular Weight510.68 g/mol
Exact Mass510.26
IUPAC Name(12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol
SMILESOC1=CC2=CC[C@H]3CCC4CC=C5C=C(O)C=C[C@H]5C4C(c4cc5ccccc5c5ccccc45)C3C2C=C1
InChIInChI=1S/C37H34O2/c38-27-15-17-30-25(19-27)13-11-22-9-10-23-12-14-26-20-28(39)16-18-31(26)36(23)37(35(22)30)34-21-24-5-1-2-6-29(24)32-7-3-4-8-33(32)34/h1-8,13-23,30-31,35-39H,9-12H2/t22-,23?,30?,31-,35?,36?,37?/m1/s1
InChIKeyAGAPRSUWWOSDJK-MCGPINRSSA-N
XLogP9.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol?
The IUPAC name of (12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol (CID 90222419) is (12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol.
What is the SMILES notation for (12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol?
The canonical SMILES for (12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol is OC1=CC2=CC[C@H]3CCC4CC=C5C=C(O)C=C[C@H]5C4C(c4cc5ccccc5c5ccccc45)C3C2C=C1.
What is the InChIKey of (12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol?
The InChIKey is AGAPRSUWWOSDJK-MCGPINRSSA-N. The full InChI is InChI=1S/C37H34O2/c38-27-15-17-30-25(19-27)13-11-22-9-10-23-12-14-26-20-28(39)16-18-31(26)36(23)37(35(22)30)34-21-24-5-1-2-6-29(24)32-7-3-4-8-33(32)34/h1-8,13-23,30-31,35-39H,9-12H2/t22-,23?,30?,31-,35?,36?,37?/m1/s1.
What are the key properties of (12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol?
(12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol has a molecular weight of 510.68 g/mol, XLogP of 9.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,23S)-2-phenanthren-9-ylpentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaene-7,20-diol is sourced from PubChem (CID 90222419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).