9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione — IUPAC name, SMILES, InChIKey & properties

Name: 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione

9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione (PubChem CID 160531637) has the molecular formula C64H60O14 and a molecular weight of 1053.17 g/mol. Its IUPAC name is 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione.

Molecular Properties

Compound Name	9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione
PubChem CID	160531637
Molecular Formula	C64H60O14
Molecular Weight	1053.17 g/mol
Exact Mass	1052.40
IUPAC Name	9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione
SMILES	CCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6)c23)c54.CCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6)c23)c54
InChI	InChI=1S/2C32H30O7/c2*1-4-5-6-7-17-18-8-14(2)9-19-25-24(18)28-22(15(12-33)10-20(35)26(28)30(17)37)23-16(13-34)11-21(36)27(29(23)25)31(38)32(19)39-3/h9-11,33-34,37-38H,4-8,12-13H2,1-3H3;8,10-11,33-34,37-38H,4-7,9,12-13H2,1-3H3
InChIKey	JTCUWBBNELLBLH-UHFFFAOYSA-N
XLogP	9.98
TPSA	248.58 Å²
H-Bond Donors	8
H-Bond Acceptors	14
Rotatable Bonds	14
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.17
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

The IUPAC name of 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione (CID 160531637) is 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione.

What is the SMILES notation for 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

The canonical SMILES for 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione is CCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6)c23)c54.CCCCCc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6)c23)c54.

What is the InChIKey of 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

The InChIKey is JTCUWBBNELLBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H30O7/c2*1-4-5-6-7-17-18-8-14(2)9-19-25-24(18)28-22(15(12-33)10-20(35)26(28)30(17)37)23-16(13-34)11-21(36)27(29(23)25)31(38)32(19)39-3/h9-11,33-34,37-38H,4-8,12-13H2,1-3H3;8,10-11,33-34,37-38H,4-7,9,12-13H2,1-3H3.

What are the key properties of 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione?

Where does this data come from?

All data for 9,17-dihydroxy-5,21-bis(hydroxymethyl)-10-methoxy-13-methyl-16-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3(8),4(22),5,9,12,15,17,20-decaene-7,19-dione;9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-10-pentylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaene-7,19-dione is sourced from PubChem (CID 160531637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).