(3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene

C45H61NO4 — CID 162303170

About (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene

(3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene (PubChem CID 162303170) has the molecular formula C45H61NO4 and a molecular weight of 679.99 g/mol. Its IUPAC name is (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene.

Molecular Properties

• Compound Name: (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene
• PubChem CID: 162303170
• Molecular Formula: C45H61NO4
• Molecular Weight: 679.99 g/mol
• Exact Mass: 679.46
• IUPAC Name: (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene
• SMILES: C=C.C=C.C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(C=CCC)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O
• InChI: InChI=1S/C41H53NO4.2C2H4/c1-11-12-16-39(8)27-14-13-22-18-25-24-19-23-26-20-37(4,5)46-38(6,7)31(26)34(44)29(23)30-33(24)42(32(21(2)3)35(30)45)36(25)41(22,10)40(27,9)17-15-28(39)43;2*1-2/h12,16,19-20,22,27-28,31-32,34,43-44H,2,11,13-15,17-18H2,1,3-10H3;2*1-2H2/t22?,27-,28-,31?,32-,34+,39-,40-,41+;;/m0../s1
• InChIKey: SRXCFPBKVKCTQQ-RIRKTBCBSA-N
• XLogP: 10.17
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.99
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene?

The IUPAC name of (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene (CID 162303170) is (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene.

What is the SMILES notation for (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene?

The canonical SMILES for (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene is C=C.C=C.C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(C=CCC)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O.

What is the InChIKey of (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene?

The InChIKey is SRXCFPBKVKCTQQ-RIRKTBCBSA-N. The full InChI is InChI=1S/C41H53NO4.2C2H4/c1-11-12-16-39(8)27-14-13-22-18-25-24-19-23-26-20-37(4,5)46-38(6,7)31(26)34(44)29(23)30-33(24)42(32(21(2)3)35(30)45)36(25)41(22,10)40(27,9)17-15-28(39)43;2*1-2/h12,16,19-20,22,27-28,31-32,34,43-44H,2,11,13-15,17-18H2,1,3-10H3;2*1-2H2/t22?,27-,28-,31?,32-,34+,39-,40-,41+;;/m0../s1.

What are the key properties of (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene?

(3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene has a molecular weight of 679.99 g/mol, XLogP of 10.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,7S,8S,9R,24S,28S)-8-but-1-enyl-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-27-one;ethene is sourced from PubChem (CID 162303170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).